CID 135554550

2-(3-allyl)guanidinoethanethiol hydrogen sulfate (ester), hemihydrate

Structural Information

Molecular Formula
C6H13N3O3S2
SMILES
C=CCNC(=NCCSS(=O)(=O)O)N
InChI
InChI=1S/C6H13N3O3S2/c1-2-3-8-6(7)9-4-5-13-14(10,11)12/h2H,1,3-5H2,(H3,7,8,9)(H,10,11,12)
InChIKey
KCYHOHKJUCNDTI-UHFFFAOYSA-N
Compound name
3-[[N'-(2-sulfosulfanylethyl)carbamimidoyl]amino]prop-1-ene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.03984 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.04712 149.4
[M+Na]+ 262.02906 154.1
[M-H]- 238.03256 148.0
[M+NH4]+ 257.07366 165.5
[M+K]+ 278.00300 149.5
[M+H-H2O]+ 222.03710 142.4
[M+HCOO]- 284.03804 162.2
[M+CH3COO]- 298.05369 192.4
[M+Na-2H]- 260.01451 150.9
[M]+ 239.03929 149.4
[M]- 239.04039 149.4
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.