CID 69303

M-tolyl isocyanate

Structural Information

Molecular Formula
C8H7NO
SMILES
CC1=CC(=CC=C1)N=C=O
InChI
InChI=1S/C8H7NO/c1-7-3-2-4-8(5-7)9-6-10/h2-5H,1H3
InChIKey
CPPGZWWUPFWALU-UHFFFAOYSA-N
Compound name
1-isocyanato-3-methylbenzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

3449
Patents

133.05276 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 134.060036 122.7
[M+Na]+ 156.041978 131.8
[M-H]- 132.045484 128.4
[M+NH4]+ 151.086583 145.3
[M+K]+ 172.015918 130.4
[M+H-H2O]+ 116.050020 117.1
[M+HCOO]- 178.050961 150.9
[M+CH3COO]- 192.066611 176.4
[M+Na-2H]- 154.027426 131.8
[M]+ 133.05221142 123.8
[M]- 133.05330858 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