CID 163255729

Methyl 5-chloro-2-(4-chloro-1h-1,2,3-triazol-1-yl)benzoate

Structural Information

Molecular Formula
C10H7Cl2N3O2
SMILES
COC(=O)C1=C(C=CC(=C1)Cl)N2C=C(N=N2)Cl
InChI
InChI=1S/C10H7Cl2N3O2/c1-17-10(16)7-4-6(11)2-3-8(7)15-5-9(12)13-14-15/h2-5H,1H3
InChIKey
GQVHIEOJCMVCTH-UHFFFAOYSA-N
Compound name
methyl 5-chloro-2-(4-chlorotriazol-1-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

270.99155 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.99883 152.9
[M+Na]+ 293.98077 164.7
[M-H]- 269.98427 155.7
[M+NH4]+ 289.02537 168.4
[M+K]+ 309.95471 159.6
[M+H-H2O]+ 253.98881 144.8
[M+HCOO]- 315.98975 164.9
[M+CH3COO]- 330.00540 193.3
[M+Na-2H]- 291.96622 155.7
[M]+ 270.99100 158.1
[M]- 270.99210 158.1
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

patents stripe