CID 1051707

738612-05-0

Structural Information

Molecular Formula
C19H19N5O3S
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2CC=C)C3=CC=CO3
InChI
InChI=1S/C19H19N5O3S/c1-3-10-24-18(16-5-4-11-27-16)22-23-19(24)28-12-17(26)21-15-8-6-14(7-9-15)20-13(2)25/h3-9,11H,1,10,12H2,2H3,(H,20,25)(H,21,26)
InChIKey
AHJMUGSRLXBDDK-UHFFFAOYSA-N
Compound name
N-(4-acetamidophenyl)-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

397.12085 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.12813 194.3
[M+Na]+ 420.11007 202.4
[M-H]- 396.11357 202.6
[M+NH4]+ 415.15467 203.7
[M+K]+ 436.08401 197.9
[M+H-H2O]+ 380.11811 185.1
[M+HCOO]- 442.11905 213.0
[M+CH3COO]- 456.13470 222.0
[M+Na-2H]- 418.09552 192.8
[M]+ 397.12030 200.6
[M]- 397.12140 200.6
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

No patent data available for this compound.