CID 160557

1002-19-3

Structural Information

Molecular Formula
C6H12N2O2S2
SMILES
C(CSSCCC(=O)N)C(=O)N
InChI
InChI=1S/C6H12N2O2S2/c7-5(9)1-3-11-12-4-2-6(8)10/h1-4H2,(H2,7,9)(H2,8,10)
InChIKey
GJXCLGKEGAGUQC-UHFFFAOYSA-N
Compound name
3-[(3-amino-3-oxopropyl)disulfanyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

848
Patents

208.03403 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.041306 142.7
[M+Na]+ 231.023248 147.4
[M-H]- 207.026754 140.9
[M+NH4]+ 226.067853 160.2
[M+K]+ 246.997188 143.5
[M+H-H2O]+ 191.031290 136.0
[M+HCOO]- 253.032231 153.9
[M+CH3COO]- 267.047881 188.1
[M+Na-2H]- 229.008696 140.7
[M]+ 208.03348142 142.8
[M]- 208.03457858 142.8
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