CID 125511812

5-(2-formyl-1,3-thiazol-5-yl)-2-methylbenzoic acid

Structural Information

Molecular Formula
C12H9NO3S
SMILES
CC1=C(C=C(C=C1)C2=CN=C(S2)C=O)C(=O)O
InChI
InChI=1S/C12H9NO3S/c1-7-2-3-8(4-9(7)12(15)16)10-5-13-11(6-14)17-10/h2-6H,1H3,(H,15,16)
InChIKey
NNUUIOOOMNZXLI-UHFFFAOYSA-N
Compound name
5-(2-formyl-1,3-thiazol-5-yl)-2-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.03032 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.03760 152.3
[M+Na]+ 270.01954 162.4
[M-H]- 246.02304 157.7
[M+NH4]+ 265.06414 170.3
[M+K]+ 285.99348 158.3
[M+H-H2O]+ 230.02758 146.0
[M+HCOO]- 292.02852 170.3
[M+CH3COO]- 306.04417 188.5
[M+Na-2H]- 268.00499 152.3
[M]+ 247.02977 156.0
[M]- 247.03087 156.0
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

No patent data available for this compound.