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]+ 373.10774 184.2
[M+Na]+ 395.08968 192.3
[M-H]- 371.09318 192.5
[M+NH4]+ 390.13428 194.1
[M+K]+ 411.06362 188.7
[M+H-H2O]+ 355.09772 175.0
[M+HCOO]- 417.09866 204.1
[M+CH3COO]- 431.11431 218.8
[M+Na-2H]- 393.07513 184.4
[M]+ 372.09991 188.6
[M]- 372.10101 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.