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]+ 266.06908 156.4
[M+Na]+ 288.05102 165.4
[M-H]- 264.05452 158.2
[M+NH4]+ 283.09562 170.7
[M+K]+ 304.02496 160.7
[M+H-H2O]+ 248.05906 148.0
[M+HCOO]- 310.06000 170.7
[M+CH3COO]- 324.07565 192.5
[M+Na-2H]- 286.03647 158.3
[M]+ 265.06125 158.8
[M]- 265.06235 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.