CID 2777583

175137-17-4

Structural Information

Molecular Formula
C13H13ClN2O2
SMILES
CCCC1=C(C=NN1C2=CC=C(C=C2)Cl)C(=O)O
InChI
InChI=1S/C13H13ClN2O2/c1-2-3-12-11(13(17)18)8-15-16(12)10-6-4-9(14)5-7-10/h4-8H,2-3H2,1H3,(H,17,18)
InChIKey
RTLVBOYPVGHHGC-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-5-propylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

27
Patents

264.06656 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.07384 157.4
[M+Na]+ 287.05578 167.3
[M-H]- 263.05928 160.6
[M+NH4]+ 282.10038 173.5
[M+K]+ 303.02972 161.9
[M+H-H2O]+ 247.06382 150.0
[M+HCOO]- 309.06476 173.7
[M+CH3COO]- 323.08041 192.9
[M+Na-2H]- 285.04123 159.1
[M]+ 264.06601 160.7
[M]- 264.06711 160.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe