CID 82558

Benzyl isocyanide

Structural Information

Molecular Formula
C8H7N
SMILES
[C-]#[N+]CC1=CC=CC=C1
InChI
InChI=1S/C8H7N/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2
InChIKey
RIWNFZUWWRVGEU-UHFFFAOYSA-N
Compound name
isocyanomethylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

1669
Patents

117.057846 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 118.06512 128.3
[M+Na]+ 140.04706 138.0
[M-H]- 116.05057 130.4
[M+NH4]+ 135.09167 147.8
[M+K]+ 156.02100 130.1
[M+H-H2O]+ 100.05511 121.3
[M+HCOO]- 162.05605 148.6
[M+CH3COO]- 176.07170 174.8
[M+Na-2H]- 138.03251 136.9
[M]+ 117.05730 119.8
[M]- 117.05839 119.8
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