Einecs 304-583-5 (C25H30N6O9)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=C(C(=C1)N=NC2=C(C=C(C=C2[N+](=O)[O-])C(=O)OCCOC)C#N)NC(=O)C)N(CCO)CCO

InChI

InChI=1S/C25H30N6O9/c1-4-39-23-14-20(19(27-16(2)34)13-21(23)30(5-7-32)6-8-33)28-29-24-18(15-26)11-17(12-22(24)31(36)37)25(35)40-10-9-38-3/h11-14,32-33H,4-10H2,1-3H3,(H,27,34)

InChIKey

GGCRADARBDTZLF-UHFFFAOYSA-N

Compound name

2-methoxyethyl 4-[[2-acetamido-4-[bis(2-hydroxyethyl)amino]-5-ethoxyphenyl]diazenyl]-3-cyano-5-nitrobenzoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	559.214676	232.4
[M+Na]+	581.196618	233.7
[M-H]-	557.200124	266.7
[M+NH4]+	576.241223	264.7
[M+K]+	597.170558	231.0
[M+H-H2O]+	541.204660	218.3
[M+HCOO]-	603.205601	266.3
[M+CH3COO]-	617.221251	263.4
[M+Na-2H]-	579.182066	231.5
[M]+	558.20685142	244.1
[M]-	558.20794858	244.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.214676

232.4

[M+Na]+

581.196618

233.7

[M-H]-

557.200124

266.7

[M+NH4]+

576.241223

264.7

[M+K]+

597.170558

231.0

[M+H-H2O]+

541.204660

218.3

[M+HCOO]-

603.205601

266.3

[M+CH3COO]-

617.221251

263.4

[M+Na-2H]-

579.182066

231.5

[M]+

558.20685142

244.1

[M]-

558.20794858

244.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Einecs 304-583-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe