CID 7019163

Methyl (2s)-2-isocyanato-4-methylpentanoate

Structural Information

Molecular Formula
C8H13NO3
SMILES
CC(C)C[C@@H](C(=O)OC)N=C=O
InChI
InChI=1S/C8H13NO3/c1-6(2)4-7(9-5-10)8(11)12-3/h6-7H,4H2,1-3H3/t7-/m0/s1
InChIKey
UWFLIWPVRTVDNO-ZETCQYMHSA-N
Compound name
methyl (2S)-2-isocyanato-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

81
Patents

171.08954 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.09682 137.0
[M+Na]+ 194.07876 143.3
[M-H]- 170.08226 138.7
[M+NH4]+ 189.12336 157.7
[M+K]+ 210.05270 144.4
[M+H-H2O]+ 154.08680 131.6
[M+HCOO]- 216.08774 161.1
[M+CH3COO]- 230.10339 185.1
[M+Na-2H]- 192.06421 140.1
[M]+ 171.08899 140.3
[M]- 171.09009 140.3
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