CID 583701

1-isocyano-3-methoxybenzene

Structural Information

Molecular Formula
C8H7NO
SMILES
COC1=CC=CC(=C1)[N+]#[C-]
InChI
InChI=1S/C8H7NO/c1-9-7-4-3-5-8(6-7)10-2/h3-6H,2H3
InChIKey
PHXXEJBIUOARGY-UHFFFAOYSA-N
Compound name
1-isocyano-3-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

133.05276 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 134.06004 130.6
[M+Na]+ 156.04198 141.0
[M-H]- 132.04548 133.0
[M+NH4]+ 151.08658 149.7
[M+K]+ 172.01592 133.6
[M+H-H2O]+ 116.05002 123.6
[M+HCOO]- 178.05096 151.1
[M+CH3COO]- 192.06661 177.3
[M+Na-2H]- 154.02743 138.6
[M]+ 133.05221 123.6
[M]- 133.05331 123.6
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

No patent data available for this compound.