CID 29277612

1041555-04-7

Structural Information

Molecular Formula
C15H15NO3S
SMILES
CC(C)C1=CC=C(C=C1)C(=O)NC2=C(C=CS2)C(=O)O
InChI
InChI=1S/C15H15NO3S/c1-9(2)10-3-5-11(6-4-10)13(17)16-14-12(15(18)19)7-8-20-14/h3-9H,1-2H3,(H,16,17)(H,18,19)
InChIKey
VHAWCJGITMCVSG-UHFFFAOYSA-N
Compound name
2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

289.07727 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.08455 167.0
[M+Na]+ 312.06649 173.2
[M-H]- 288.06999 172.8
[M+NH4]+ 307.11109 183.6
[M+K]+ 328.04043 169.5
[M+H-H2O]+ 272.07453 160.4
[M+HCOO]- 334.07547 184.0
[M+CH3COO]- 348.09112 199.8
[M+Na-2H]- 310.05194 164.6
[M]+ 289.07672 168.8
[M]- 289.07782 168.8
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