CID 2733372

4-(dimethylamino)phenyl isocyanate

Structural Information

Molecular Formula
C9H10N2O
SMILES
CN(C)C1=CC=C(C=C1)N=C=O
InChI
InChI=1S/C9H10N2O/c1-11(2)9-5-3-8(4-6-9)10-7-12/h3-6H,1-2H3
InChIKey
YZEHDFBYSOKBED-UHFFFAOYSA-N
Compound name
4-isocyanato-N,N-dimethylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1249
Patents

162.07932 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.08660 131.9
[M+Na]+ 185.06854 139.8
[M-H]- 161.07204 138.7
[M+NH4]+ 180.11314 153.6
[M+K]+ 201.04248 139.4
[M+H-H2O]+ 145.07658 125.3
[M+HCOO]- 207.07752 161.2
[M+CH3COO]- 221.09317 187.9
[M+Na-2H]- 183.05399 139.8
[M]+ 162.07877 133.8
[M]- 162.07987 133.8
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