CID 24274756

1017399-13-1

Structural Information

Molecular Formula
C13H13N3O2
SMILES
CC1=CC=C(C=C1)N2C(=C(N=N2)C(=O)O)C3CC3
InChI
InChI=1S/C13H13N3O2/c1-8-2-6-10(7-3-8)16-12(9-4-5-9)11(13(17)18)14-15-16/h2-3,6-7,9H,4-5H2,1H3,(H,17,18)
InChIKey
NWCQWSZPGGUHFP-UHFFFAOYSA-N
Compound name
5-cyclopropyl-1-(4-methylphenyl)triazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

243.10077 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.10805 159.3
[M+Na]+ 266.08999 170.4
[M-H]- 242.09349 165.2
[M+NH4]+ 261.13459 169.2
[M+K]+ 282.06393 164.6
[M+H-H2O]+ 226.09803 150.7
[M+HCOO]- 288.09897 179.5
[M+CH3COO]- 302.11462 170.8
[M+Na-2H]- 264.07544 161.3
[M]+ 243.10022 162.1
[M]- 243.10132 162.1
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

No patent data available for this compound.