CID 1177253

1815599-41-7

Structural Information

Molecular Formula
C18H13NO3S2
SMILES
C1=CC=C(C=C1)C2=CSC(=C2C(=O)O)NC(=O)/C=C/C3=CC=CS3
InChI
InChI=1S/C18H13NO3S2/c20-15(9-8-13-7-4-10-23-13)19-17-16(18(21)22)14(11-24-17)12-5-2-1-3-6-12/h1-11H,(H,19,20)(H,21,22)/b9-8+
InChIKey
BTURFDFZCYITAI-CMDGGOBGSA-N
Compound name
4-phenyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

6
Patents

355.0337 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.04098 184.6
[M+Na]+ 378.02292 193.2
[M-H]- 354.02642 194.2
[M+NH4]+ 373.06752 200.8
[M+K]+ 393.99686 186.6
[M+H-H2O]+ 338.03096 178.7
[M+HCOO]- 400.03190 200.4
[M+CH3COO]- 414.04755 195.5
[M+Na-2H]- 376.00837 181.6
[M]+ 355.03315 188.5
[M]- 355.03425 188.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe