CID 11970484

37945-06-5

Structural Information

Molecular Formula
C16H11Cl2N3O
SMILES
C1=CC=C(C=C1)C(=O)C2=C(C=CC(=C2)Cl)N3C=NN=C3CCl
InChI
InChI=1S/C16H11Cl2N3O/c17-9-15-20-19-10-21(15)14-7-6-12(18)8-13(14)16(22)11-4-2-1-3-5-11/h1-8,10H,9H2
InChIKey
KBWXJZXYNPXORC-UHFFFAOYSA-N
Compound name
[5-chloro-2-[3-(chloromethyl)-1,2,4-triazol-4-yl]phenyl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

331.02792 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.035196 172.3
[M+Na]+ 354.017138 182.8
[M-H]- 330.020644 177.5
[M+NH4]+ 349.061743 184.7
[M+K]+ 369.991078 175.2
[M+H-H2O]+ 314.025180 162.0
[M+HCOO]- 376.026121 183.3
[M+CH3COO]- 390.041771 183.0
[M+Na-2H]- 352.002586 174.0
[M]+ 331.02737142 176.1
[M]- 331.02846858 176.1
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