CID 575991

1-isocyano-2-methylbenzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

351
Patents

117.057846 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 118.065122 127.7
[M+Na]+ 140.047064 138.2
[M-H]- 116.050570 130.1
[M+NH4]+ 135.091669 147.4
[M+K]+ 156.021004 130.4
[M+H-H2O]+ 100.055106 120.9
[M+HCOO]- 162.056047 148.0
[M+CH3COO]- 176.071697 175.6
[M+Na-2H]- 138.032512 135.7
[M]+ 117.05729742 119.4
[M]- 117.05839458 119.4
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