CID 1071859

618412-96-7

Structural Information

Molecular Formula
C16H15ClN4O2S
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)Cl)C3=CC=CO3
InChI
InChI=1S/C16H15ClN4O2S/c1-2-21-15(13-4-3-9-23-13)19-20-16(21)24-10-14(22)18-12-7-5-11(17)6-8-12/h3-9H,2,10H2,1H3,(H,18,22)
InChIKey
QFENAQNHSULDBQ-UHFFFAOYSA-N
Compound name
N-(4-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]+ 363.067696 182.5
[M+Na]+ 385.049638 193.6
[M-H]- 361.053144 190.9
[M+NH4]+ 380.094243 194.9
[M+K]+ 401.023578 188.5
[M+H-H2O]+ 345.057680 174.2
[M+HCOO]- 407.058621 197.0
[M+CH3COO]- 421.074271 194.0
[M+Na-2H]- 383.035086 181.6
[M]+ 362.05987142 191.1
[M]- 362.06096858 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.