CID 5468925

Nsc679238

Structural Information

Molecular Formula
C15H10N2O3S3
SMILES
C1=CC=C(C(=C1)C(=O)O)SC2=CC=C(S2)/C=C\3/C(=O)NC(=S)N3
InChI
InChI=1S/C15H10N2O3S3/c18-13-10(16-15(21)17-13)7-8-5-6-12(22-8)23-11-4-2-1-3-9(11)14(19)20/h1-7H,(H,19,20)(H2,16,17,18,21)/b10-7-
InChIKey
CBOZHPLUDRQNFD-YFHOEESVSA-N
Compound name
2-[5-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.98535 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.99263 180.3
[M+Na]+ 384.97457 189.6
[M-H]- 360.97807 183.6
[M+NH4]+ 380.01917 192.9
[M+K]+ 400.94851 179.9
[M+H-H2O]+ 344.98261 176.2
[M+HCOO]- 406.98355 182.6
[M+CH3COO]- 420.99920 188.6
[M+Na-2H]- 382.96002 174.1
[M]+ 361.98480 178.1
[M]- 361.98590 178.1
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.