CID 11745168

Benzyl carbonisocyanatidate

Structural Information

Molecular Formula
C9H7NO3
SMILES
C1=CC=C(C=C1)COC(=O)N=C=O
InChI
InChI=1S/C9H7NO3/c11-7-10-9(12)13-6-8-4-2-1-3-5-8/h1-5H,6H2
InChIKey
DPLPYEOVMXECQX-UHFFFAOYSA-N
Compound name
benzyl N-(oxomethylidene)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

61
Patents

177.04259 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.049866 133.8
[M+Na]+ 200.031808 141.5
[M-H]- 176.035314 139.0
[M+NH4]+ 195.076413 154.2
[M+K]+ 216.005748 140.8
[M+H-H2O]+ 160.039850 127.4
[M+HCOO]- 222.040791 161.3
[M+CH3COO]- 236.056441 181.0
[M+Na-2H]- 198.017256 141.7
[M]+ 177.04204142 136.2
[M]- 177.04313858 136.2
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