CID 145566

Dimethyl isothiocyanatosuccinate

Structural Information

Molecular Formula
C7H9NO4S
SMILES
COC(=O)CC(C(=O)OC)N=C=S
InChI
InChI=1S/C7H9NO4S/c1-11-6(9)3-5(8-4-13)7(10)12-2/h5H,3H2,1-2H3
InChIKey
NWHDEBYHAZNXDQ-UHFFFAOYSA-N
Compound name
dimethyl 2-isothiocyanatobutanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

203.02522 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.032496 142.1
[M+Na]+ 226.014438 148.6
[M-H]- 202.017944 143.8
[M+NH4]+ 221.059043 161.7
[M+K]+ 241.988378 148.5
[M+H-H2O]+ 186.022480 136.2
[M+HCOO]- 248.023421 161.1
[M+CH3COO]- 262.039071 186.4
[M+Na-2H]- 223.999886 142.7
[M]+ 203.02467142 147.6
[M]- 203.02576858 147.6
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.