CID 593620

330943-91-4

Structural Information

Molecular Formula
C11H11BrN4OS
SMILES
CN1C=NN=C1SCC(=O)NC2=CC=C(C=C2)Br
InChI
InChI=1S/C11H11BrN4OS/c1-16-7-13-15-11(16)18-6-10(17)14-9-4-2-8(12)3-5-9/h2-5,7H,6H2,1H3,(H,14,17)
InChIKey
VYDJOQZFCJLCMB-UHFFFAOYSA-N
Compound name
N-(4-bromophenyl)-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

325.9837 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.99098 153.6
[M+Na]+ 348.97292 166.4
[M-H]- 324.97642 160.1
[M+NH4]+ 344.01752 170.3
[M+K]+ 364.94686 153.8
[M+H-H2O]+ 308.98096 151.9
[M+HCOO]- 370.98190 169.6
[M+CH3COO]- 384.99755 202.3
[M+Na-2H]- 346.95837 157.9
[M]+ 325.98315 175.1
[M]- 325.98425 175.1
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.