CID 677127

N-(4-bromo-2-methylphenyl)-2-[(4-methyl-4h-1,2,4-triazol-3-yl)sulfanyl]acetamide

Structural Information

Molecular Formula
C12H13BrN4OS
SMILES
CC1=C(C=CC(=C1)Br)NC(=O)CSC2=NN=CN2C
InChI
InChI=1S/C12H13BrN4OS/c1-8-5-9(13)3-4-10(8)15-11(18)6-19-12-16-14-7-17(12)2/h3-5,7H,6H2,1-2H3,(H,15,18)
InChIKey
AMOGQGCSQNKLCX-UHFFFAOYSA-N
Compound name
N-(4-bromo-2-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.99933 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.00661 158.1
[M+Na]+ 362.98855 171.3
[M-H]- 338.99205 164.8
[M+NH4]+ 358.03315 174.5
[M+K]+ 378.96249 158.4
[M+H-H2O]+ 322.99659 156.5
[M+HCOO]- 384.99753 173.8
[M+CH3COO]- 399.01318 206.2
[M+Na-2H]- 360.97400 161.2
[M]+ 339.99878 180.3
[M]- 339.99988 180.3
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.