CID 23562

1-isocyano-4-methylbenzene

Structural Information

Molecular Formula
C8H7N
SMILES
CC1=CC=C(C=C1)[N+]#[C-]
InChI
InChI=1S/C8H7N/c1-7-3-5-8(9-2)6-4-7/h3-6H,1H3
InChIKey
RNQKOGLJJFVNRD-UHFFFAOYSA-N
Compound name
1-isocyano-4-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

829
Patents

117.057846 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 118.06512 123.3
[M+Na]+ 140.04706 138.2
[M+NH4]+ 135.09167 130.2
[M+K]+ 156.02100 129.4
[M-H]- 116.05057 120.3
[M+Na-2H]- 138.03251 129.1
[M]+ 117.05730 123.9
[M]- 117.05839 123.9
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