CID 3072220

Carbamic acid, (2-((methylsulfonyl)amino)-5-(trifluoromethyl)-3-pyridinyl)-, butyl ester

Structural Information

Molecular Formula
C12H16F3N3O4S
SMILES
CCCCOC(=O)NC1=C(N=CC(=C1)C(F)(F)F)NS(=O)(=O)C
InChI
InChI=1S/C12H16F3N3O4S/c1-3-4-5-22-11(19)17-9-6-8(12(13,14)15)7-16-10(9)18-23(2,20)21/h6-7H,3-5H2,1-2H3,(H,16,18)(H,17,19)
InChIKey
UFGVPSKMLZMXLH-UHFFFAOYSA-N
Compound name
butyl N-[2-(methanesulfonamido)-5-(trifluoromethyl)pyridin-3-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.08136 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.08864 174.4
[M+Na]+ 378.07058 181.3
[M-H]- 354.07408 172.7
[M+NH4]+ 373.11518 185.8
[M+K]+ 394.04452 177.7
[M+H-H2O]+ 338.07862 164.3
[M+HCOO]- 400.07956 187.3
[M+CH3COO]- 414.09521 212.7
[M+Na-2H]- 376.05603 177.1
[M]+ 355.08081 175.2
[M]- 355.08191 175.2
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

No patent data available for this compound.