CID 519494

Methyl 2-isocyanatobenzoate

Structural Information

Molecular Formula
C9H7NO3
SMILES
COC(=O)C1=CC=CC=C1N=C=O
InChI
InChI=1S/C9H7NO3/c1-13-9(12)7-4-2-3-5-8(7)10-6-11/h2-5H,1H3
InChIKey
ATFKBWNEVZUSKC-UHFFFAOYSA-N
Compound name
methyl 2-isocyanatobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

544
Patents

177.04259 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.04987 135.3
[M+Na]+ 200.03181 147.3
[M+NH4]+ 195.07641 142.7
[M+K]+ 216.00575 141.6
[M-H]- 176.03531 137.0
[M+Na-2H]- 198.01726 142.1
[M]+ 177.04204 137.2
[M]- 177.04314 137.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe