CID 280454

Methyl 4-isocyanatobenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

503
Patents

177.04259 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.04987 132.9
[M+Na]+ 200.03181 141.5
[M-H]- 176.03531 138.4
[M+NH4]+ 195.07641 153.5
[M+K]+ 216.00575 140.7
[M+H-H2O]+ 160.03985 126.7
[M+HCOO]- 222.04079 160.4
[M+CH3COO]- 236.05644 182.9
[M+Na-2H]- 198.01726 140.1
[M]+ 177.04204 135.8
[M]- 177.04314 135.8
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