CID 5468926

Nsc679239

Structural Information

Molecular Formula
C21H14N2O3S3
SMILES
C1=CC=C(C=C1)N2C(=O)/C(=C/C3=CC=C(S3)SC4=CC=CC=C4C(=O)O)/NC2=S
InChI
InChI=1S/C21H14N2O3S3/c24-19-16(22-21(27)23(19)13-6-2-1-3-7-13)12-14-10-11-18(28-14)29-17-9-5-4-8-15(17)20(25)26/h1-12H,(H,22,27)(H,25,26)/b16-12-
InChIKey
FETMPINLOFOKOW-VBKFSLOCSA-N
Compound name
2-[5-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.01666 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.02394 200.3
[M+Na]+ 461.00588 210.0
[M-H]- 437.00938 208.1
[M+NH4]+ 456.05048 210.6
[M+K]+ 476.97982 199.8
[M+H-H2O]+ 421.01392 195.4
[M+HCOO]- 483.01486 204.1
[M+CH3COO]- 497.03051 208.2
[M+Na-2H]- 458.99133 193.9
[M]+ 438.01611 200.0
[M]- 438.01721 200.0
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.