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 155.6
[M+Na]+ 268.06139 160.8
[M-H]- 244.06489 156.8
[M+NH4]+ 263.10599 173.5
[M+K]+ 284.03533 160.1
[M+H-H2O]+ 228.06943 149.2
[M+HCOO]- 290.07037 173.7
[M+CH3COO]- 304.08602 195.3
[M+Na-2H]- 266.04684 154.8
[M]+ 245.07162 162.3
[M]- 245.07272 162.3
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.