CID 3604206

763137-77-5

Structural Information

Molecular Formula
C18H22N2OS
SMILES
CCCCC1=CC=C(C=C1)NC(=O)CSC2=CC=CC=C2N
InChI
InChI=1S/C18H22N2OS/c1-2-3-6-14-9-11-15(12-10-14)20-18(21)13-22-17-8-5-4-7-16(17)19/h4-5,7-12H,2-3,6,13,19H2,1H3,(H,20,21)
InChIKey
QHEWLXQQMSJBCB-UHFFFAOYSA-N
Compound name
2-(2-aminophenyl)sulfanyl-N-(4-butylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.1453 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.15258 174.3
[M+Na]+ 337.13452 179.5
[M-H]- 313.13802 179.9
[M+NH4]+ 332.17912 188.5
[M+K]+ 353.10846 173.5
[M+H-H2O]+ 297.14256 165.9
[M+HCOO]- 359.14350 192.9
[M+CH3COO]- 373.15915 210.6
[M+Na-2H]- 335.11997 174.9
[M]+ 314.14475 175.3
[M]- 314.14585 175.3
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.