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]+ 204.03250 142.1
[M+Na]+ 226.01444 148.6
[M-H]- 202.01794 143.8
[M+NH4]+ 221.05904 161.7
[M+K]+ 241.98838 148.5
[M+H-H2O]+ 186.02248 136.2
[M+HCOO]- 248.02342 161.1
[M+CH3COO]- 262.03907 186.4
[M+Na-2H]- 223.99989 142.7
[M]+ 203.02467 147.6
[M]- 203.02577 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.