CID 2758857

Ethyl isocyanopropionate

Structural Information

Molecular Formula
C6H9NO2
SMILES
CCOC(=O)CC[N+]#[C-]
InChI
InChI=1S/C6H9NO2/c1-3-9-6(8)4-5-7-2/h3-5H2,1H3
InChIKey
OWGWPQZQJKIGCB-UHFFFAOYSA-N
Compound name
ethyl 3-isocyanopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

127.06333 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.070606 129.0
[M+Na]+ 150.052548 138.0
[M-H]- 126.056054 128.8
[M+NH4]+ 145.097153 148.4
[M+K]+ 166.026488 133.2
[M+H-H2O]+ 110.060590 122.8
[M+HCOO]- 172.061531 148.4
[M+CH3COO]- 186.077181 176.0
[M+Na-2H]- 148.037996 135.5
[M]+ 127.06278142 123.3
[M]- 127.06387858 123.3
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