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

7
Patents

270.99155 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.998826 152.9
[M+Na]+ 293.980768 164.7
[M-H]- 269.984274 155.7
[M+NH4]+ 289.025373 168.4
[M+K]+ 309.954708 159.6
[M+H-H2O]+ 253.988810 144.8
[M+HCOO]- 315.989751 164.9
[M+CH3COO]- 330.005401 193.3
[M+Na-2H]- 291.966216 155.7
[M]+ 270.99100142 158.1
[M]- 270.99209858 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