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

37
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 136.8
[M+Na]+ 214.04746 145.9
[M-H]- 190.05096 142.6
[M+NH4]+ 209.09206 157.2
[M+K]+ 230.02140 144.9
[M+H-H2O]+ 174.05550 130.7
[M+HCOO]- 236.05644 164.0
[M+CH3COO]- 250.07209 187.1
[M+Na-2H]- 212.03291 142.8
[M]+ 191.05769 140.5
[M]- 191.05879 140.5
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