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

75
Patents

177.07898 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.08626 135.4
[M+Na]+ 200.06820 143.5
[M-H]- 176.07170 140.6
[M+NH4]+ 195.11280 156.1
[M+K]+ 216.04214 142.1
[M+H-H2O]+ 160.07624 129.0
[M+HCOO]- 222.07718 163.1
[M+CH3COO]- 236.09283 184.6
[M+Na-2H]- 198.05365 143.2
[M]+ 177.07843 138.6
[M]- 177.07953 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