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

39
Patents

191.05824 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.065516 136.8
[M+Na]+ 214.047458 145.9
[M-H]- 190.050964 142.6
[M+NH4]+ 209.092063 157.2
[M+K]+ 230.021398 144.9
[M+H-H2O]+ 174.055500 130.7
[M+HCOO]- 236.056441 164.0
[M+CH3COO]- 250.072091 187.1
[M+Na-2H]- 212.032906 142.8
[M]+ 191.05769142 140.5
[M]- 191.05878858 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