CID 170010

38150-27-5

Structural Information

Molecular Formula
C17H14ClN3O2
SMILES
CC1=NN=C(N1C2=C(C=C(C=C2)Cl)C(=O)C3=CC=CC=C3)CO
InChI
InChI=1S/C17H14ClN3O2/c1-11-19-20-16(10-22)21(11)15-8-7-13(18)9-14(15)17(23)12-5-3-2-4-6-12/h2-9,22H,10H2,1H3
InChIKey
UZEKJKOIIZBJFR-UHFFFAOYSA-N
Compound name
[5-chloro-2-[3-(hydroxymethyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

6
Patents

327.07745 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.08473 174.1
[M+Na]+ 350.06667 184.3
[M-H]- 326.07017 179.4
[M+NH4]+ 345.11127 185.9
[M+K]+ 366.04061 177.3
[M+H-H2O]+ 310.07471 164.3
[M+HCOO]- 372.07565 188.9
[M+CH3COO]- 386.09130 184.9
[M+Na-2H]- 348.05212 175.2
[M]+ 327.07690 177.2
[M]- 327.07800 177.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe