CID 2769431

Methyl 2-isocyanato-3-methylbutanoate

Structural Information

Molecular Formula
C7H11NO3
SMILES
CC(C)C(C(=O)OC)N=C=O
InChI
InChI=1S/C7H11NO3/c1-5(2)6(8-4-9)7(10)11-3/h5-6H,1-3H3
InChIKey
JCVZXXSBCISMLJ-UHFFFAOYSA-N
Compound name
methyl 2-isocyanato-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

296
Patents

157.0739 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.08118 132.2
[M+Na]+ 180.06312 139.0
[M-H]- 156.06662 134.1
[M+NH4]+ 175.10772 153.5
[M+K]+ 196.03706 140.4
[M+H-H2O]+ 140.07116 127.1
[M+HCOO]- 202.07210 156.7
[M+CH3COO]- 216.08775 182.1
[M+Na-2H]- 178.04857 135.9
[M]+ 157.07335 135.2
[M]- 157.07445 135.2
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