CID 6452950

54196-62-2

Structural Information

Molecular Formula
C17H13Cl2N3O2
SMILES
CC1=NN=C(N1C2=C(C=C(C=C2)Cl)C(=O)C3=CC=CC=C3Cl)CO
InChI
InChI=1S/C17H13Cl2N3O2/c1-10-20-21-16(9-23)22(10)15-7-6-11(18)8-13(15)17(24)12-4-2-3-5-14(12)19/h2-8,23H,9H2,1H3
InChIKey
AXAAMTSBUQOVSO-UHFFFAOYSA-N
Compound name
[5-chloro-2-[3-(hydroxymethyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

361.03848 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.04576 179.4
[M+Na]+ 384.02770 190.6
[M-H]- 360.03120 184.2
[M+NH4]+ 379.07230 190.6
[M+K]+ 400.00164 182.8
[M+H-H2O]+ 344.03574 170.0
[M+HCOO]- 406.03668 188.9
[M+CH3COO]- 420.05233 189.7
[M+Na-2H]- 382.01315 179.0
[M]+ 361.03793 184.0
[M]- 361.03903 184.0
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