CID 69194

O-tolyl isocyanate

Structural Information

Molecular Formula
C8H7NO
SMILES
CC1=CC=CC=C1N=C=O
InChI
InChI=1S/C8H7NO/c1-7-4-2-3-5-8(7)9-6-10/h2-5H,1H3
InChIKey
VAYMIYBJLRRIFR-UHFFFAOYSA-N
Compound name
1-isocyanato-2-methylbenzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

5871
Patents

133.05276 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 134.06004 122.7
[M+Na]+ 156.04198 131.8
[M-H]- 132.04548 128.4
[M+NH4]+ 151.08658 145.3
[M+K]+ 172.01592 130.4
[M+H-H2O]+ 116.05002 117.1
[M+HCOO]- 178.05096 150.9
[M+CH3COO]- 192.06661 176.4
[M+Na-2H]- 154.02743 131.8
[M]+ 133.05221 123.8
[M]- 133.05331 123.8
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