CID 19620032

1006452-67-0

Structural Information

Molecular Formula
C12H12N2O2
SMILES
CC1=CC=C(C=C1)CN2C=C(C=N2)C(=O)O
InChI
InChI=1S/C12H12N2O2/c1-9-2-4-10(5-3-9)7-14-8-11(6-13-14)12(15)16/h2-6,8H,7H2,1H3,(H,15,16)
InChIKey
HYBRAUPLUXQZEG-UHFFFAOYSA-N
Compound name
1-[(4-methylphenyl)methyl]pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

216.08987 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.09715 146.7
[M+Na]+ 239.07909 155.5
[M-H]- 215.08259 150.1
[M+NH4]+ 234.12369 163.7
[M+K]+ 255.05303 152.0
[M+H-H2O]+ 199.08713 138.9
[M+HCOO]- 261.08807 168.1
[M+CH3COO]- 275.10372 185.0
[M+Na-2H]- 237.06454 150.2
[M]+ 216.08932 147.3
[M]- 216.09042 147.4
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