CID 1973792

577998-96-0

Structural Information

Molecular Formula
C16H16N6O3S
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2N)C3=CC=CO3
InChI
InChI=1S/C16H16N6O3S/c1-10(23)18-11-4-6-12(7-5-11)19-14(24)9-26-16-21-20-15(22(16)17)13-3-2-8-25-13/h2-8H,9,17H2,1H3,(H,18,23)(H,19,24)
InChIKey
HZPHNJPHLANLDK-UHFFFAOYSA-N
Compound name
N-(4-acetamidophenyl)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.10046 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.107736 184.2
[M+Na]+ 395.089678 192.3
[M-H]- 371.093184 192.5
[M+NH4]+ 390.134283 194.1
[M+K]+ 411.063618 188.7
[M+H-H2O]+ 355.097720 175.0
[M+HCOO]- 417.098661 204.1
[M+CH3COO]- 431.114311 218.8
[M+Na-2H]- 393.075126 184.4
[M]+ 372.09991142 188.6
[M]- 372.10100858 188.6
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.