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]+ 248.037596 152.3
[M+Na]+ 270.019538 162.4
[M-H]- 246.023044 157.7
[M+NH4]+ 265.064143 170.3
[M+K]+ 285.993478 158.3
[M+H-H2O]+ 230.027580 146.0
[M+HCOO]- 292.028521 170.3
[M+CH3COO]- 306.044171 188.5
[M+Na-2H]- 268.004986 152.3
[M]+ 247.02977142 156.0
[M]- 247.03086858 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.