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]+ 382.179516 190.9
[M+Na]+ 404.161458 196.0
[M-H]- 380.164964 195.4
[M+NH4]+ 399.206063 202.9
[M+K]+ 420.135398 191.4
[M+H-H2O]+ 364.169500 183.2
[M+HCOO]- 426.170441 205.5
[M+CH3COO]- 440.186091 221.1
[M+Na-2H]- 402.146906 187.8
[M]+ 381.17169142 192.9
[M]- 381.17278858 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