CID 185506

22683-71-2

Structural Information

Molecular Formula
C8H8N2O
SMILES
CC1=C(C=CC=C1N=C=O)N
InChI
InChI=1S/C8H8N2O/c1-6-7(9)3-2-4-8(6)10-5-11/h2-4H,9H2,1H3
InChIKey
RCSTZSKOKIKWHC-UHFFFAOYSA-N
Compound name
3-isocyanato-2-methylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

148.06366 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.070936 127.5
[M+Na]+ 171.052878 136.6
[M-H]- 147.056384 132.9
[M+NH4]+ 166.097483 149.1
[M+K]+ 187.026818 134.7
[M+H-H2O]+ 131.060920 121.6
[M+HCOO]- 193.061861 156.0
[M+CH3COO]- 207.077511 181.8
[M+Na-2H]- 169.038326 134.9
[M]+ 148.06311142 127.1
[M]- 148.06420858 127.1
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