CID 7019166

Methyl (s)-(+)-2-isocyanato-3-tert-butoxypropionate

Structural Information

Molecular Formula
C9H15NO4
SMILES
CC(C)(C)OC[C@@H](C(=O)OC)N=C=O
InChI
InChI=1S/C9H15NO4/c1-9(2,3)14-5-7(10-6-11)8(12)13-4/h7H,5H2,1-4H3/t7-/m0/s1
InChIKey
MMWNVZFZWRLTCL-ZETCQYMHSA-N
Compound name
methyl (2S)-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

64
Patents

201.10011 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.10739 143.3
[M+Na]+ 224.08933 149.9
[M-H]- 200.09283 145.1
[M+NH4]+ 219.13393 163.1
[M+K]+ 240.06327 151.2
[M+H-H2O]+ 184.09737 138.2
[M+HCOO]- 246.09831 166.8
[M+CH3COO]- 260.11396 188.9
[M+Na-2H]- 222.07478 148.2
[M]+ 201.09956 148.6
[M]- 201.10066 148.6
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