CID 19066037

Methyl 4-(isocyanatomethyl)benzoate

Structural Information

Molecular Formula
C10H9NO3
SMILES
COC(=O)C1=CC=C(C=C1)CN=C=O
InChI
InChI=1S/C10H9NO3/c1-14-10(13)9-4-2-8(3-5-9)6-11-7-12/h2-5H,6H2,1H3
InChIKey
LZZCJAKMNAEAGY-UHFFFAOYSA-N
Compound name
methyl 4-(isocyanatomethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

191.05824 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.065516 137.6
[M+Na]+ 214.047458 145.8
[M-H]- 190.050964 143.0
[M+NH4]+ 209.092063 157.6
[M+K]+ 230.021398 144.8
[M+H-H2O]+ 174.055500 131.2
[M+HCOO]- 236.056441 164.8
[M+CH3COO]- 250.072091 185.9
[M+Na-2H]- 212.032906 144.3
[M]+ 191.05769142 140.9
[M]- 191.05878858 140.9
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