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

43
Patents

127.06333 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.07061 129.0
[M+Na]+ 150.05255 138.0
[M-H]- 126.05605 128.8
[M+NH4]+ 145.09715 148.4
[M+K]+ 166.02649 133.2
[M+H-H2O]+ 110.06059 122.8
[M+HCOO]- 172.06153 148.4
[M+CH3COO]- 186.07718 176.0
[M+Na-2H]- 148.03800 135.5
[M]+ 127.06278 123.3
[M]- 127.06388 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