CID 3054714

71675-94-0

Structural Information

Molecular Formula
C18H29N3O4S
SMILES
CCCS(=O)(=O)C1=C(C=C(C(=C1)C(=O)NCC2CCCN2CC)OC)N
InChI
InChI=1S/C18H29N3O4S/c1-4-9-26(23,24)17-10-14(16(25-3)11-15(17)19)18(22)20-12-13-7-6-8-21(13)5-2/h10-11,13H,4-9,12,19H2,1-3H3,(H,20,22)
InChIKey
OHXAATSCRKQXOX-UHFFFAOYSA-N
Compound name
4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-propylsulfonylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

383.18787 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.19515 191.5
[M+Na]+ 406.17709 196.3
[M-H]- 382.18059 196.0
[M+NH4]+ 401.22169 203.6
[M+K]+ 422.15103 192.4
[M+H-H2O]+ 366.18513 183.8
[M+HCOO]- 428.18607 206.1
[M+CH3COO]- 442.20172 221.8
[M+Na-2H]- 404.16254 188.5
[M]+ 383.18732 194.3
[M]- 383.18842 194.3
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