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]+ 192.06552 137.6
[M+Na]+ 214.04746 145.8
[M-H]- 190.05096 143.0
[M+NH4]+ 209.09206 157.6
[M+K]+ 230.02140 144.8
[M+H-H2O]+ 174.05550 131.2
[M+HCOO]- 236.05644 164.8
[M+CH3COO]- 250.07209 185.9
[M+Na-2H]- 212.03291 144.3
[M]+ 191.05769 140.9
[M]- 191.05879 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