CID 3829478

2-((4-(formylamino)-4h-1,2,4-triazol-3-yl)thio)-n-(4-phenoxyphenyl)acetamide

Structural Information

Molecular Formula
C17H15N5O3S
SMILES
C1=CC=C(C=C1)OC2=CC=C(C=C2)NC(=O)CSC3=NN=CN3NC=O
InChI
InChI=1S/C17H15N5O3S/c23-12-19-22-11-18-21-17(22)26-10-16(24)20-13-6-8-15(9-7-13)25-14-4-2-1-3-5-14/h1-9,11-12H,10H2,(H,19,23)(H,20,24)
InChIKey
ZCTMGYAGAPFBCC-UHFFFAOYSA-N
Compound name
2-[(4-formamido-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.08957 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.09685 181.5
[M+Na]+ 392.07879 188.4
[M-H]- 368.08229 187.9
[M+NH4]+ 387.12339 190.8
[M+K]+ 408.05273 182.9
[M+H-H2O]+ 352.08683 171.0
[M+HCOO]- 414.08777 200.3
[M+CH3COO]- 428.10342 215.6
[M+Na-2H]- 390.06424 184.5
[M]+ 369.08902 185.0
[M]- 369.09012 185.0
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.