CID 3432358

Methyl 3-isocyanato-2-methylbenzoate

Structural Information

Molecular Formula
C10H9NO3
SMILES
CC1=C(C=CC=C1N=C=O)C(=O)OC
InChI
InChI=1S/C10H9NO3/c1-7-8(10(13)14-2)4-3-5-9(7)11-6-12/h3-5H,1-2H3
InChIKey
MATKDXXVIXCUAX-UHFFFAOYSA-N
Compound name
methyl 3-isocyanato-2-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

191.05824 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.06552 139.4
[M+Na]+ 214.04746 151.6
[M+NH4]+ 209.09206 146.6
[M+K]+ 230.02140 145.9
[M-H]- 190.05096 141.1
[M+Na-2H]- 212.03291 145.7
[M]+ 191.05769 141.4
[M]- 191.05879 141.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe