CID 10398920

145080-95-1

Structural Information

Molecular Formula
C10H15NO5
SMILES
CCOC(=O)CC[C@@H](C(=O)OCC)N=C=O
InChI
InChI=1S/C10H15NO5/c1-3-15-9(13)6-5-8(11-7-12)10(14)16-4-2/h8H,3-6H2,1-2H3/t8-/m0/s1
InChIKey
TZTLQVZEVNEAQD-QMMMGPOBSA-N
Compound name
diethyl (2S)-2-isocyanatopentanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

229.09502 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.10230 149.9
[M+Na]+ 252.08424 155.5
[M-H]- 228.08774 151.1
[M+NH4]+ 247.12884 168.1
[M+K]+ 268.05818 156.6
[M+H-H2O]+ 212.09228 143.7
[M+HCOO]- 274.09322 174.0
[M+CH3COO]- 288.10887 193.7
[M+Na-2H]- 250.06969 152.1
[M]+ 229.09447 156.1
[M]- 229.09557 156.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe