CID 18975990

1-(4-(aminomethyl)phenyl)-3-methylurea

Structural Information

Molecular Formula
C9H13N3O
SMILES
CNC(=O)NC1=CC=C(C=C1)CN
InChI
InChI=1S/C9H13N3O/c1-11-9(13)12-8-4-2-7(6-10)3-5-8/h2-5H,6,10H2,1H3,(H2,11,12,13)
InChIKey
UXJVWLFOFSDULW-UHFFFAOYSA-N
Compound name
1-[4-(aminomethyl)phenyl]-3-methylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

179.10587 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.113146 138.6
[M+Na]+ 202.095088 144.5
[M-H]- 178.098594 141.9
[M+NH4]+ 197.139693 157.5
[M+K]+ 218.069028 142.5
[M+H-H2O]+ 162.103130 131.9
[M+HCOO]- 224.104071 165.0
[M+CH3COO]- 238.119721 187.4
[M+Na-2H]- 200.080536 144.5
[M]+ 179.10532142 135.5
[M]- 179.10641858 135.5
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