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]+ 300.030106 161.0
[M+Na]+ 322.012048 172.0
[M-H]- 298.015554 162.8
[M+NH4]+ 317.056653 174.9
[M+K]+ 337.985988 166.1
[M+H-H2O]+ 282.020090 153.5
[M+HCOO]- 344.021031 170.0
[M+CH3COO]- 358.036681 199.4
[M+Na-2H]- 319.997496 160.7
[M]+ 299.02228142 165.1
[M]- 299.02337858 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.