CID 21118456

Ns00087234

Structural Information

Molecular Formula
C9H8N2O3
SMILES
C1=CC(=CC(=C1)NC(=O)O)CN=C=O
InChI
InChI=1S/C9H8N2O3/c12-6-10-5-7-2-1-3-8(4-7)11-9(13)14/h1-4,11H,5H2,(H,13,14)
InChIKey
XFMZSWWLVDMBOI-UHFFFAOYSA-N
Compound name
[3-(isocyanatomethyl)phenyl]carbamic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

192.0535 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.060776 137.7
[M+Na]+ 215.042718 144.9
[M-H]- 191.046224 141.7
[M+NH4]+ 210.087323 156.5
[M+K]+ 231.016658 143.2
[M+H-H2O]+ 175.050760 131.2
[M+HCOO]- 237.051701 164.6
[M+CH3COO]- 251.067351 185.4
[M+Na-2H]- 213.028166 144.6
[M]+ 192.05295142 137.9
[M]- 192.05404858 137.9
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