CID 7018271

745783-82-8

Structural Information

Molecular Formula
C10H11NO2
SMILES
C[C@H](C1=CC=C(C=C1)OC)N=C=O
InChI
InChI=1S/C10H11NO2/c1-8(11-7-12)9-3-5-10(13-2)6-4-9/h3-6,8H,1-2H3/t8-/m1/s1
InChIKey
WTNKKJUXEYSETC-MRVPVSSYSA-N
Compound name
1-[(1R)-1-isocyanatoethyl]-4-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

177.07898 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.08626 135.8
[M+Na]+ 200.06820 143.7
[M-H]- 176.07170 141.1
[M+NH4]+ 195.11280 156.5
[M+K]+ 216.04214 142.8
[M+H-H2O]+ 160.07624 129.6
[M+HCOO]- 222.07718 162.5
[M+CH3COO]- 236.09283 185.4
[M+Na-2H]- 198.05365 142.4
[M]+ 177.07843 138.4
[M]- 177.07953 138.4
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