CID 54595788

4-(3,5-dimethyl-1h-1,2,4-triazol-1-yl)benzoic acid hydrochloride

Structural Information

Molecular Formula
C11H11N3O2
SMILES
CC1=NN(C(=N1)C)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C11H11N3O2/c1-7-12-8(2)14(13-7)10-5-3-9(4-6-10)11(15)16/h3-6H,1-2H3,(H,15,16)
InChIKey
SAZZTADGKDAIAE-UHFFFAOYSA-N
Compound name
4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

217.08513 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.09241 146.6
[M+Na]+ 240.07435 156.8
[M-H]- 216.07785 149.2
[M+NH4]+ 235.11895 162.5
[M+K]+ 256.04829 153.4
[M+H-H2O]+ 200.08239 138.4
[M+HCOO]- 262.08333 167.0
[M+CH3COO]- 276.09898 186.1
[M+Na-2H]- 238.05980 149.9
[M]+ 217.08458 147.8
[M]- 217.08568 147.8
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.