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

38
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

literature stripe

Patent stripe

patents stripe