CID 449765

1-isocyano-4-methoxybenzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

218
Patents

133.05276 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 134.060036 130.6
[M+Na]+ 156.041978 141.0
[M-H]- 132.045484 133.0
[M+NH4]+ 151.086583 149.7
[M+K]+ 172.015918 133.6
[M+H-H2O]+ 116.050020 123.6
[M+HCOO]- 178.050961 151.1
[M+CH3COO]- 192.066611 177.3
[M+Na-2H]- 154.027426 138.6
[M]+ 133.05221142 123.6
[M]- 133.05330858 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