CID 985714

329779-21-7

Structural Information

Molecular Formula
C16H14BrN5OS
SMILES
CC1=C(C=CC(=C1)Br)NC(=O)CSC2=NN=NN2C3=CC=CC=C3
InChI
InChI=1S/C16H14BrN5OS/c1-11-9-12(17)7-8-14(11)18-15(23)10-24-16-19-20-21-22(16)13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H,18,23)
InChIKey
WIFMOKLJVRVEHJ-UHFFFAOYSA-N
Compound name
N-(4-bromo-2-methylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

403.01025 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.01753 172.0
[M+Na]+ 425.99947 184.6
[M-H]- 402.00297 180.3
[M+NH4]+ 421.04407 184.3
[M+K]+ 441.97341 170.8
[M+H-H2O]+ 386.00751 169.5
[M+HCOO]- 448.00845 186.7
[M+CH3COO]- 462.02410 184.5
[M+Na-2H]- 423.98492 175.8
[M]+ 403.00970 193.6
[M]- 403.01080 193.6
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