CID 9574386

Nsc642061

Structural Information

Molecular Formula
C28H23ClN7O6S
SMILES
C[N+](C)(C)CC(=O)N/N=C(/C(C#N)C1=NC(=CS1)C2=CC=C(C=C2)[N+](=O)[O-])\C(=O)NC3=C(C(=O)C4=CC=CC=C4C3=O)Cl
InChI
InChI=1S/C28H22ClN7O6S/c1-36(2,3)13-21(37)33-34-23(27(40)32-24-22(29)25(38)17-6-4-5-7-18(17)26(24)39)19(12-30)28-31-20(14-43-28)15-8-10-16(11-9-15)35(41)42/h4-11,14,19H,13H2,1-3H3,(H-,32,33,37,38,40)/p+1
InChIKey
CQDNLYBHXVFQAX-UHFFFAOYSA-O
Compound name
[2-[(2Z)-2-[1-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-3-cyano-3-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-1-oxopropan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.1119 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.11918 260.3
[M+Na]+ 643.10112 261.9
[M-H]- 619.10462 267.5
[M+NH4]+ 638.14572 261.0
[M+K]+ 659.07506 248.2
[M+H-H2O]+ 603.10916 250.3
[M+HCOO]- 665.11010 267.5
[M+CH3COO]- 679.12575 261.1
[M+Na-2H]- 641.08657 262.1
[M]+ 620.11135 255.7
[M]- 620.11245 255.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.