CID 10320410

Schembl5895293

Structural Information

Molecular Formula
C20H13ClN2O5S
SMILES
C1=CC=C(C(=C1)C2=CC=C(S2)/C=C(/C(=O)O)\NC(=O)C3=CC=C(C=C3)[N+](=O)[O-])Cl
InChI
InChI=1S/C20H13ClN2O5S/c21-16-4-2-1-3-15(16)18-10-9-14(29-18)11-17(20(25)26)22-19(24)12-5-7-13(8-6-12)23(27)28/h1-11H,(H,22,24)(H,25,26)/b17-11-
InChIKey
DSFZCIMFVJMSFD-BOPFTXTBSA-N
Compound name
(Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(4-nitrobenzoyl)amino]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

428.02338 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.03066 198.2
[M+Na]+ 451.01260 202.0
[M-H]- 427.01610 206.5
[M+NH4]+ 446.05720 208.0
[M+K]+ 466.98654 191.8
[M+H-H2O]+ 411.02064 195.3
[M+HCOO]- 473.02158 211.3
[M+CH3COO]- 487.03723 214.7
[M+Na-2H]- 448.99805 197.3
[M]+ 428.02283 199.1
[M]- 428.02393 199.1
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

patents stripe