CID 175670693

Sy468445

Structural Information

Molecular Formula
C12H12ClN3O2
SMILES
CCC(C1=CC=C(C=C1)Cl)N2C=C(N=N2)C(=O)O
InChI
InChI=1S/C12H12ClN3O2/c1-2-11(8-3-5-9(13)6-4-8)16-7-10(12(17)18)14-15-16/h3-7,11H,2H2,1H3,(H,17,18)
InChIKey
IRJIJVWTBZKXNH-UHFFFAOYSA-N
Compound name
1-[1-(4-chlorophenyl)propyl]triazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.0618 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.069076 156.4
[M+Na]+ 288.051018 165.4
[M-H]- 264.054524 158.2
[M+NH4]+ 283.095623 170.7
[M+K]+ 304.024958 160.7
[M+H-H2O]+ 248.059060 148.0
[M+HCOO]- 310.060001 170.7
[M+CH3COO]- 324.075651 192.5
[M+Na-2H]- 286.036466 158.3
[M]+ 265.06125142 158.8
[M]- 265.06234858 158.8
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.