CID 3054712

71675-89-3

Structural Information

Molecular Formula
C18H27N3O4S
SMILES
CCS(=O)(=O)C1=C(C=C(C(=C1)C(=O)NCC2CCCN2CC=C)OC)N
InChI
InChI=1S/C18H27N3O4S/c1-4-8-21-9-6-7-13(21)12-20-18(22)14-10-17(26(23,24)5-2)15(19)11-16(14)25-3/h4,10-11,13H,1,5-9,12,19H2,2-3H3,(H,20,22)
InChIKey
VHPLNJNSOIDOSX-UHFFFAOYSA-N
Compound name
4-amino-5-ethylsulfonyl-2-methoxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

381.17224 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.17952 191.3
[M+Na]+ 404.16146 197.5
[M+NH4]+ 399.20606 195.1
[M+K]+ 420.13540 193.6
[M-H]- 380.16496 191.7
[M+Na-2H]- 402.14691 192.7
[M]+ 381.17169 192.1
[M]- 381.17279 192.1
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

patents stripe