CID 4306512

1-(2-isocyanatoethyl)-4-methoxybenzene

Structural Information

Molecular Formula
C10H11NO2
SMILES
COC1=CC=C(C=C1)CCN=C=O
InChI
InChI=1S/C10H11NO2/c1-13-10-4-2-9(3-5-10)6-7-11-8-12/h2-5H,6-7H2,1H3
InChIKey
ALSQLYQJAFUYNR-UHFFFAOYSA-N
Compound name
1-(2-isocyanatoethyl)-4-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

72
Patents

177.07898 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.086256 135.4
[M+Na]+ 200.068198 143.5
[M-H]- 176.071704 140.6
[M+NH4]+ 195.112803 156.1
[M+K]+ 216.042138 142.1
[M+H-H2O]+ 160.076240 129.0
[M+HCOO]- 222.077181 163.1
[M+CH3COO]- 236.092831 184.6
[M+Na-2H]- 198.053646 143.2
[M]+ 177.07843142 138.6
[M]- 177.07952858 138.6
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