CID 3236724

3-{[(4-methylphenyl)sulfonyl]amino}propyl pyridin-4-ylcarbamate

Structural Information

Molecular Formula
C16H19N3O4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NCCCOC(=O)NC2=CC=NC=C2
InChI
InChI=1S/C16H19N3O4S/c1-13-3-5-15(6-4-13)24(21,22)18-9-2-12-23-16(20)19-14-7-10-17-11-8-14/h3-8,10-11,18H,2,9,12H2,1H3,(H,17,19,20)
InChIKey
ITYCDQJBLCTIID-UHFFFAOYSA-N
Compound name
3-[(4-methylphenyl)sulfonylamino]propyl N-pyridin-4-ylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1
Patents

349.10962 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.116896 179.1
[M+Na]+ 372.098838 184.5
[M-H]- 348.102344 184.1
[M+NH4]+ 367.143443 190.2
[M+K]+ 388.072778 180.2
[M+H-H2O]+ 332.106880 170.0
[M+HCOO]- 394.107821 197.1
[M+CH3COO]- 408.123471 211.4
[M+Na-2H]- 370.084286 183.9
[M]+ 349.10907142 182.6
[M]- 349.11016858 182.6
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