CID 65316544

1-[(2,5-dichlorophenyl)methyl]-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C11H8Cl2N2O2
SMILES
C1=CC(=C(C=C1Cl)CN2C=CC(=N2)C(=O)O)Cl
InChI
InChI=1S/C11H8Cl2N2O2/c12-8-1-2-9(13)7(5-8)6-15-4-3-10(14-15)11(16)17/h1-5H,6H2,(H,16,17)
InChIKey
BNMCXJNOQKUHAB-UHFFFAOYSA-N
Compound name
1-[(2,5-dichlorophenyl)methyl]pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.99628 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.003556 153.8
[M+Na]+ 292.985498 164.8
[M-H]- 268.989004 156.6
[M+NH4]+ 288.030103 170.1
[M+K]+ 308.959438 158.7
[M+H-H2O]+ 252.993540 147.1
[M+HCOO]- 314.994481 165.5
[M+CH3COO]- 329.010131 191.6
[M+Na-2H]- 290.970946 155.8
[M]+ 269.99573142 157.4
[M]- 269.99682858 157.4
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

No patent data available for this compound.