CID 181644

1-(3-aminophenyl)-3,3-dimethylurea

Structural Information

Molecular Formula
C9H13N3O
SMILES
CN(C)C(=O)NC1=CC=CC(=C1)N
InChI
InChI=1S/C9H13N3O/c1-12(2)9(13)11-8-5-3-4-7(10)6-8/h3-6H,10H2,1-2H3,(H,11,13)
InChIKey
MZCIMHCGCFGWJS-UHFFFAOYSA-N
Compound name
3-(3-aminophenyl)-1,1-dimethylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

179.10587 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.113146 139.2
[M+Na]+ 202.095088 145.3
[M-H]- 178.098594 144.1
[M+NH4]+ 197.139693 158.9
[M+K]+ 218.069028 144.8
[M+H-H2O]+ 162.103130 132.4
[M+HCOO]- 224.104071 166.1
[M+CH3COO]- 238.119721 190.8
[M+Na-2H]- 200.080536 144.4
[M]+ 179.10532142 137.4
[M]- 179.10641858 137.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe