CID 6918006

Methyl 2-isocyano-2-methylpropanoate

Structural Information

Molecular Formula
C6H9NO2
SMILES
CC(C)(C(=O)OC)[N+]#[C-]
InChI
InChI=1S/C6H9NO2/c1-6(2,7-3)5(8)9-4/h1-2,4H3
InChIKey
SFJWZPGYDWHHIZ-UHFFFAOYSA-N
Compound name
methyl 2-isocyano-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

38
Patents

127.06333 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.07061 131.3
[M+Na]+ 150.05255 140.6
[M-H]- 126.05605 131.4
[M+NH4]+ 145.09715 150.7
[M+K]+ 166.02649 136.2
[M+H-H2O]+ 110.06059 125.7
[M+HCOO]- 172.06153 149.2
[M+CH3COO]- 186.07718 176.1
[M+Na-2H]- 148.03800 138.4
[M]+ 127.06278 125.1
[M]- 127.06388 125.1
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