CID 57413968

Dtp348

Structural Information

Molecular Formula
C6H11N5O4S
SMILES
CC1=NC=C(N1CCNS(=O)(=O)N)[N+](=O)[O-]
InChI
InChI=1S/C6H11N5O4S/c1-5-8-4-6(11(12)13)10(5)3-2-9-16(7,14)15/h4,9H,2-3H2,1H3,(H2,7,14,15)
InChIKey
AVSMSXHPIYIKIJ-UHFFFAOYSA-N
Compound name
2-methyl-5-nitro-1-[2-(sulfamoylamino)ethyl]imidazole
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

8
Patents

249.05318 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.06046 147.4
[M+Na]+ 272.04240 154.8
[M-H]- 248.04590 148.9
[M+NH4]+ 267.08700 162.4
[M+K]+ 288.01634 148.2
[M+H-H2O]+ 232.05044 144.7
[M+HCOO]- 294.05138 167.2
[M+CH3COO]- 308.06703 186.6
[M+Na-2H]- 270.02785 154.0
[M]+ 249.05263 146.7
[M]- 249.05373 146.7
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