CID 1949128

618880-02-7

Structural Information

Molecular Formula
C17H15BrN4O2S
SMILES
C=CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)Br)C3=CC=CO3
InChI
InChI=1S/C17H15BrN4O2S/c1-2-9-22-16(14-4-3-10-24-14)20-21-17(22)25-11-15(23)19-13-7-5-12(18)6-8-13/h2-8,10H,1,9,11H2,(H,19,23)
InChIKey
ZRRFZMZSFJJWIK-UHFFFAOYSA-N
Compound name
N-(4-bromophenyl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.00992 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.01720 180.1
[M+Na]+ 440.99914 193.5
[M-H]- 417.00264 191.0
[M+NH4]+ 436.04374 193.8
[M+K]+ 456.97308 181.4
[M+H-H2O]+ 401.00718 178.6
[M+HCOO]- 463.00812 197.5
[M+CH3COO]- 477.02377 193.5
[M+Na-2H]- 438.98459 181.6
[M]+ 418.00937 204.9
[M]- 418.01047 204.9
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.