CID 51050981

875844-90-9

Structural Information

Molecular Formula
C13H10O3S
SMILES
CC1=CSC(=C1)C(=O)C2=CC=CC=C2C(=O)O
InChI
InChI=1S/C13H10O3S/c1-8-6-11(17-7-8)12(14)9-4-2-3-5-10(9)13(15)16/h2-7H,1H3,(H,15,16)
InChIKey
MBTWPRYRYRYDRZ-UHFFFAOYSA-N
Compound name
2-(4-methylthiophene-2-carbonyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

246.03506 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.042336 153.6
[M+Na]+ 269.024278 162.1
[M-H]- 245.027784 160.0
[M+NH4]+ 264.068883 172.6
[M+K]+ 284.998218 158.4
[M+H-H2O]+ 229.032320 147.9
[M+HCOO]- 291.033261 171.5
[M+CH3COO]- 305.048911 188.5
[M+Na-2H]- 267.009726 152.8
[M]+ 246.03451142 156.2
[M]- 246.03560858 156.2
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