CID 11426594

352275-00-4

Structural Information

Molecular Formula
C12H20N3O4S
SMILES
CC(C)(C)OC(=O)NS(=O)(=O)[N+]1=CC=C(C=C1)N(C)C
InChI
InChI=1S/C12H19N3O4S/c1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5/h6-9H,1-5H3/p+1
InChIKey
KEQQONPVAQQBHG-UHFFFAOYSA-O
Compound name
tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

223
Patents

302.11746 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.12474 164.8
[M+Na]+ 325.10668 170.8
[M-H]- 301.11018 168.9
[M+NH4]+ 320.15128 178.8
[M+K]+ 341.08062 164.4
[M+H-H2O]+ 285.11472 160.3
[M+HCOO]- 347.11566 181.2
[M+CH3COO]- 361.13131 198.9
[M+Na-2H]- 323.09213 172.2
[M]+ 302.11691 168.2
[M]- 302.11801 168.2
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