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]+ 290.084546 167.0
[M+Na]+ 312.066488 173.2
[M-H]- 288.069994 172.8
[M+NH4]+ 307.111093 183.6
[M+K]+ 328.040428 169.5
[M+H-H2O]+ 272.074530 160.4
[M+HCOO]- 334.075471 184.0
[M+CH3COO]- 348.091121 199.8
[M+Na-2H]- 310.051936 164.6
[M]+ 289.07672142 168.8
[M]- 289.07781858 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