CID 410040

Nsc25951

Structural Information

Molecular Formula
C7H13NOS2
SMILES
CCCC=NCCOC(=S)S
InChI
InChI=1S/C7H13NOS2/c1-2-3-4-8-5-6-9-7(10)11/h4H,2-3,5-6H2,1H3,(H,10,11)
InChIKey
JEKODTZLMWXNOW-UHFFFAOYSA-N
Compound name
2-(butylideneamino)ethoxymethanedithioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

191.04385 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.05113 139.6
[M+Na]+ 214.03307 146.1
[M-H]- 190.03657 140.9
[M+NH4]+ 209.07767 160.1
[M+K]+ 230.00701 143.2
[M+H-H2O]+ 174.04111 133.5
[M+HCOO]- 236.04205 153.3
[M+CH3COO]- 250.05770 186.0
[M+Na-2H]- 212.01852 139.7
[M]+ 191.04330 144.0
[M]- 191.04440 144.0
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.