CID 40149212

1152605-07-6

Structural Information

Molecular Formula
C8H7N3O2S
SMILES
CN1C=C(C=N1)C2=NC(=CS2)C(=O)O
InChI
InChI=1S/C8H7N3O2S/c1-11-3-5(2-9-11)7-10-6(4-14-7)8(12)13/h2-4H,1H3,(H,12,13)
InChIKey
WPRROOODTALIEZ-UHFFFAOYSA-N
Compound name
2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

209.0259 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.033176 141.5
[M+Na]+ 232.015118 153.7
[M-H]- 208.018624 145.3
[M+NH4]+ 227.059723 160.4
[M+K]+ 247.989058 150.9
[M+H-H2O]+ 192.023160 134.9
[M+HCOO]- 254.024101 160.3
[M+CH3COO]- 268.039751 155.5
[M+Na-2H]- 230.000566 142.0
[M]+ 209.02535142 146.1
[M]- 209.02644858 146.1
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