CID 6475898

(2,4-dichloro-benzyl)-((e)-3-phenyl-allyl)-[1,2,4]triazol-4-yl-amine

Structural Information

Molecular Formula
C18H16Cl2N4
SMILES
C1=CC=C(C=C1)/C=C/CN(CC2=C(C=C(C=C2)Cl)Cl)N3C=NN=C3
InChI
InChI=1S/C18H16Cl2N4/c19-17-9-8-16(18(20)11-17)12-23(24-13-21-22-14-24)10-4-7-15-5-2-1-3-6-15/h1-9,11,13-14H,10,12H2/b7-4+
InChIKey
COAFHWFBQPQOPD-QPJJXVBHSA-N
Compound name
N-[(2,4-dichlorophenyl)methyl]-N-[(E)-3-phenylprop-2-enyl]-1,2,4-triazol-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

358.0752 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.082476 183.0
[M+Na]+ 381.064418 191.4
[M-H]- 357.067924 188.6
[M+NH4]+ 376.109023 194.5
[M+K]+ 397.038358 183.4
[M+H-H2O]+ 341.072460 171.4
[M+HCOO]- 403.073401 195.5
[M+CH3COO]- 417.089051 192.6
[M+Na-2H]- 379.049866 185.3
[M]+ 358.07465142 186.8
[M]- 358.07574858 186.8
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

No patent data available for this compound.