CID 1081735

618413-08-4

Structural Information

Molecular Formula
C16H15ClN4O2S
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC(=CC=C2)Cl)C3=CC=CO3
InChI
InChI=1S/C16H15ClN4O2S/c1-2-21-15(13-7-4-8-23-13)19-20-16(21)24-10-14(22)18-12-6-3-5-11(17)9-12/h3-9H,2,10H2,1H3,(H,18,22)
InChIKey
YYQMJULSKSAORP-UHFFFAOYSA-N
Compound name
N-(3-chlorophenyl)-2-[[4-ethyl-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

362.06042 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.06770 182.5
[M+Na]+ 385.04964 193.6
[M-H]- 361.05314 190.9
[M+NH4]+ 380.09424 194.9
[M+K]+ 401.02358 188.5
[M+H-H2O]+ 345.05768 174.2
[M+HCOO]- 407.05862 197.0
[M+CH3COO]- 421.07427 194.0
[M+Na-2H]- 383.03509 181.6
[M]+ 362.05987 191.1
[M]- 362.06097 191.1
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.