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]+ 309.034556 158.5
[M+Na]+ 331.016498 172.3
[M-H]- 307.020004 166.2
[M+NH4]+ 326.061103 176.1
[M+K]+ 346.990438 160.8
[M+H-H2O]+ 291.024540 155.8
[M+HCOO]- 353.025481 180.9
[M+CH3COO]- 367.041131 205.5
[M+Na-2H]- 329.001946 164.3
[M]+ 308.02673142 181.0
[M]- 308.02782858 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.