CID 104449387

1915340-73-6

Structural Information

Molecular Formula
C13H14ClN3O2
SMILES
C1=CN(N=C1)CCCNC2=C(C=CC(=C2)Cl)C(=O)O
InChI
InChI=1S/C13H14ClN3O2/c14-10-3-4-11(13(18)19)12(9-10)15-5-1-7-17-8-2-6-16-17/h2-4,6,8-9,15H,1,5,7H2,(H,18,19)
InChIKey
HPCZZOUDQNZPJO-UHFFFAOYSA-N
Compound name
4-chloro-2-(3-pyrazol-1-ylpropylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.07745 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.08473 161.4
[M+Na]+ 302.06667 169.4
[M-H]- 278.07017 164.3
[M+NH4]+ 297.11127 176.2
[M+K]+ 318.04061 164.0
[M+H-H2O]+ 262.07471 153.3
[M+HCOO]- 324.07565 178.8
[M+CH3COO]- 338.09130 196.7
[M+Na-2H]- 300.05212 164.4
[M]+ 279.07690 163.7
[M]- 279.07800 163.7
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.