CID 11116373

(2-isocyanatoethoxy)benzene

Structural Information

Molecular Formula
C9H9NO2
SMILES
C1=CC=C(C=C1)OCCN=C=O
InChI
InChI=1S/C9H9NO2/c11-8-10-6-7-12-9-4-2-1-3-5-9/h1-5H,6-7H2
InChIKey
SGKMITSKCVYDPL-UHFFFAOYSA-N
Compound name
2-isocyanatoethoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

60
Patents

163.06332 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.07060 131.2
[M+Na]+ 186.05254 138.7
[M-H]- 162.05604 136.1
[M+NH4]+ 181.09714 152.1
[M+K]+ 202.02648 137.6
[M+H-H2O]+ 146.06058 124.8
[M+HCOO]- 208.06152 159.2
[M+CH3COO]- 222.07717 180.4
[M+Na-2H]- 184.03799 140.3
[M]+ 163.06277 133.7
[M]- 163.06387 133.7
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