CID 43652655

1-(2,6-dichlorophenyl)-5-(propan-2-yl)-1h-1,2,4-triazole-3-carboxylic acid

Structural Information

Molecular Formula
C12H11Cl2N3O2
SMILES
CC(C)C1=NC(=NN1C2=C(C=CC=C2Cl)Cl)C(=O)O
InChI
InChI=1S/C12H11Cl2N3O2/c1-6(2)11-15-10(12(18)19)16-17(11)9-7(13)4-3-5-8(9)14/h3-6H,1-2H3,(H,18,19)
InChIKey
MJHINSZPNGBKAQ-UHFFFAOYSA-N
Compound name
1-(2,6-dichlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.02283 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.03011 161.0
[M+Na]+ 322.01205 172.0
[M-H]- 298.01555 162.8
[M+NH4]+ 317.05665 174.9
[M+K]+ 337.98599 166.1
[M+H-H2O]+ 282.02009 153.5
[M+HCOO]- 344.02103 170.0
[M+CH3COO]- 358.03668 199.4
[M+Na-2H]- 319.99750 160.7
[M]+ 299.02228 165.1
[M]- 299.02338 165.1
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.