CID 3054805

71795-20-5

Structural Information

Molecular Formula
C14H21N3O5S2
SMILES
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC(=NCC(OC)OC)SC
InChI
InChI=1S/C14H21N3O5S2/c1-10(18)16-11-5-7-12(8-6-11)24(19,20)17-14(23-4)15-9-13(21-2)22-3/h5-8,13H,9H2,1-4H3,(H,15,17)(H,16,18)
InChIKey
GQMAZDDRHKWPOD-UHFFFAOYSA-N
Compound name
methyl N-(4-acetamidophenyl)sulfonyl-N'-(2,2-dimethoxyethyl)carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.09225 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.09953 184.8
[M+Na]+ 398.08147 187.7
[M-H]- 374.08497 187.9
[M+NH4]+ 393.12607 196.3
[M+K]+ 414.05541 184.6
[M+H-H2O]+ 358.08951 176.1
[M+HCOO]- 420.09045 197.5
[M+CH3COO]- 434.10610 220.3
[M+Na-2H]- 396.06692 185.8
[M]+ 375.09170 190.2
[M]- 375.09280 190.2
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.