CID 115395408

3-(3-bromo-4-methylphenyl)-4-methyl-4h-1,2,4-triazole

Structural Information

Molecular Formula
C10H10BrN3
SMILES
CC1=C(C=C(C=C1)C2=NN=CN2C)Br
InChI
InChI=1S/C10H10BrN3/c1-7-3-4-8(5-9(7)11)10-13-12-6-14(10)2/h3-6H,1-2H3
InChIKey
ZOQGZEDTPZLINR-UHFFFAOYSA-N
Compound name
3-(3-bromo-4-methylphenyl)-4-methyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.00581 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.01309 145.1
[M+Na]+ 273.99503 159.3
[M-H]- 249.99853 151.5
[M+NH4]+ 269.03963 164.5
[M+K]+ 289.96897 147.9
[M+H-H2O]+ 234.00307 143.7
[M+HCOO]- 296.00401 165.5
[M+CH3COO]- 310.01966 160.5
[M+Na-2H]- 271.98048 151.7
[M]+ 251.00526 165.0
[M]- 251.00636 165.0
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

patents stripe