CID 143559

Diethyl 2-isothiocyanatoglutarate

Structural Information

Molecular Formula
C10H15NO4S
SMILES
CCOC(=O)CCC(C(=O)OCC)N=C=S
InChI
InChI=1S/C10H15NO4S/c1-3-14-9(12)6-5-8(11-7-16)10(13)15-4-2/h8H,3-6H2,1-2H3
InChIKey
BEIMBFWLTYKYLU-UHFFFAOYSA-N
Compound name
diethyl 2-isothiocyanatopentanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.07217 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.07945 157.5
[M+Na]+ 268.06139 164.0
[M+NH4]+ 263.10599 162.5
[M+K]+ 284.03533 158.4
[M-H]- 244.06489 155.1
[M+Na-2H]- 266.04684 157.6
[M]+ 245.07162 157.6
[M]- 245.07272 157.6
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.