PubChemLite - 1193434-63-7 (C20H33N7O2S4)

Structural Information

Molecular Formula

SMILES

CN(C)CC1=NC(=CS1)CSCCNC(=C[N+](=O)[O-])NCCSCC2=CSC(=N2)CN(C)C

InChI

InChI=1S/C20H33N7O2S4/c1-25(2)10-19-23-16(14-32-19)12-30-7-5-21-18(9-27(28)29)22-6-8-31-13-17-15-33-20(24-17)11-26(3)4/h9,14-15,21-22H,5-8,10-13H2,1-4H3

InChIKey

FLMTYSSUPPMJNR-UHFFFAOYSA-N

Compound name

1-N,1-N'-bis[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine

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]+	532.16512	211.5
[M+Na]+	554.14706	212.4
[M-H]-	530.15056	214.6
[M+NH4]+	549.19166	217.3
[M+K]+	570.12100	199.7
[M+H-H2O]+	514.15510	205.7
[M+HCOO]-	576.15604	215.3
[M+CH3COO]-	590.17169	247.1
[M+Na-2H]-	552.13251	213.7
[M]+	531.15729	211.7
[M]-	531.15839	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.16512

211.5

[M+Na]+

554.14706

212.4

[M-H]-

530.15056

214.6

[M+NH4]+

549.19166

217.3

[M+K]+

570.12100

199.7

[M+H-H2O]+

514.15510

205.7

[M+HCOO]-

576.15604

215.3

[M+CH3COO]-

590.17169

247.1

[M+Na-2H]-

552.13251

213.7

[M]+

531.15729

211.7

[M]-

531.15839

211.7

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

1193434-63-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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