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 190.9
[M+Na]+ 404.16146 196.0
[M-H]- 380.16496 195.4
[M+NH4]+ 399.20606 202.9
[M+K]+ 420.13540 191.4
[M+H-H2O]+ 364.16950 183.2
[M+HCOO]- 426.17044 205.5
[M+CH3COO]- 440.18609 221.1
[M+Na-2H]- 402.14691 187.8
[M]+ 381.17169 192.9
[M]- 381.17279 192.9
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