CID 118472039

Msp-3

Structural Information

Molecular Formula
C16H19NO3S
SMILES
COC1=C(C=CC(=C1)CNC(=O)CCCC2=CC=CS2)O
InChI
InChI=1S/C16H19NO3S/c1-20-15-10-12(7-8-14(15)18)11-17-16(19)6-2-4-13-5-3-9-21-13/h3,5,7-10,18H,2,4,6,11H2,1H3,(H,17,19)
InChIKey
HCUVEUVIUAJXRB-UHFFFAOYSA-N
Compound name
N-[(4-hydroxy-3-methoxyphenyl)methyl]-4-thiophen-2-ylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

29
Patents

305.10855 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.11583 171.2
[M+Na]+ 328.09777 177.4
[M-H]- 304.10127 176.6
[M+NH4]+ 323.14237 187.5
[M+K]+ 344.07171 172.9
[M+H-H2O]+ 288.10581 164.1
[M+HCOO]- 350.10675 189.9
[M+CH3COO]- 364.12240 201.7
[M+Na-2H]- 326.08322 170.6
[M]+ 305.10800 175.2
[M]- 305.10910 175.2
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

patents stripe