CID 202511

10480-24-7

Structural Information

Molecular Formula
C14H11ClN4O2
SMILES
C1C(N(N=N1)C2=CC=C(C=C2)Cl)C3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C14H11ClN4O2/c15-11-4-6-12(7-5-11)18-14(9-16-17-18)10-2-1-3-13(8-10)19(20)21/h1-8,14H,9H2
InChIKey
KCDARQHVWXTOBW-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-5-(3-nitrophenyl)-4,5-dihydrotriazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.05707 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.064346 166.9
[M+Na]+ 325.046288 174.5
[M-H]- 301.049794 172.7
[M+NH4]+ 320.090893 178.9
[M+K]+ 341.020228 164.8
[M+H-H2O]+ 285.054330 161.0
[M+HCOO]- 347.055271 183.9
[M+CH3COO]- 361.070921 195.0
[M+Na-2H]- 323.031736 172.4
[M]+ 302.05652142 165.7
[M]- 302.05761858 165.7
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

No patent data available for this compound.