CID 5347812

N-(3-bromo-4-methoxybenzylidene)-3,5-dimethyl-4h-1,2,4-triazol-4-amine

Structural Information

Molecular Formula
C12H13BrN4O
SMILES
CC1=NN=C(N1/N=C/C2=CC(=C(C=C2)OC)Br)C
InChI
InChI=1S/C12H13BrN4O/c1-8-15-16-9(2)17(8)14-7-10-4-5-12(18-3)11(13)6-10/h4-7H,1-3H3/b14-7+
InChIKey
NEMMFQWWMAMALK-VGOFMYFVSA-N
Compound name
(E)-1-(3-bromo-4-methoxyphenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.02728 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.03456 158.5
[M+Na]+ 331.01650 172.3
[M-H]- 307.02000 166.2
[M+NH4]+ 326.06110 176.1
[M+K]+ 346.99044 160.8
[M+H-H2O]+ 291.02454 155.8
[M+HCOO]- 353.02548 180.9
[M+CH3COO]- 367.04113 205.5
[M+Na-2H]- 329.00195 164.3
[M]+ 308.02673 181.0
[M]- 308.02783 181.0
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

No patent data available for this compound.