CID 9543494

5-(4-cyanophenyl)-3-{[(2-methylphenyl)sulfonyl]amino}thiophene-2-carboxylic acid

Structural Information

Molecular Formula
C19H14N2O4S2
SMILES
CC1=CC=CC=C1S(=O)(=O)NC2=C(SC(=C2)C3=CC=C(C=C3)C#N)C(=O)O
InChI
InChI=1S/C19H14N2O4S2/c1-12-4-2-3-5-17(12)27(24,25)21-15-10-16(26-18(15)19(22)23)14-8-6-13(11-20)7-9-14/h2-10,21H,1H3,(H,22,23)
InChIKey
RYXAHMSZLLIPRO-UHFFFAOYSA-N
Compound name
5-(4-cyanophenyl)-3-[(2-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

21
Patents

398.0395 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.04678 211.1
[M+Na]+ 421.02872 221.8
[M-H]- 397.03222 218.8
[M+NH4]+ 416.07332 222.2
[M+K]+ 437.00266 214.4
[M+H-H2O]+ 381.03676 197.8
[M+HCOO]- 443.03770 220.2
[M+CH3COO]- 457.05335 224.8
[M+Na-2H]- 419.01417 208.9
[M]+ 398.03895 209.1
[M]- 398.04005 209.1
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