CID 800191

346445-29-2

Structural Information

Molecular Formula
C16H19NOS
SMILES
CC(C)C1=CC=C(C=C1)NCCC(=O)C2=CC=CS2
InChI
InChI=1S/C16H19NOS/c1-12(2)13-5-7-14(8-6-13)17-10-9-15(18)16-4-3-11-19-16/h3-8,11-12,17H,9-10H2,1-2H3
InChIKey
OBARIISCDAUKKL-UHFFFAOYSA-N
Compound name
3-(4-propan-2-ylanilino)-1-thiophen-2-ylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

0
Patents

273.11874 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.12602 165.4
[M+Na]+ 296.10796 171.2
[M-H]- 272.11146 172.0
[M+NH4]+ 291.15256 183.5
[M+K]+ 312.08190 167.0
[M+H-H2O]+ 256.11600 158.3
[M+HCOO]- 318.11694 184.1
[M+CH3COO]- 332.13259 200.5
[M+Na-2H]- 294.09341 164.3
[M]+ 273.11819 167.5
[M]- 273.11929 167.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.