CID 30967

1-(3-chloro-4-methylphenyl)-3-methylurea

Structural Information

Molecular Formula
C9H11ClN2O
SMILES
CC1=C(C=C(C=C1)NC(=O)NC)Cl
InChI
InChI=1S/C9H11ClN2O/c1-6-3-4-7(5-8(6)10)12-9(13)11-2/h3-5H,1-2H3,(H2,11,12,13)
InChIKey
GUMFWXBSFOHZDC-UHFFFAOYSA-N
Compound name
1-(3-chloro-4-methylphenyl)-3-methylurea
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1
References

7
Patents

198.05598 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.063256 141.5
[M+Na]+ 221.045198 150.0
[M-H]- 197.048704 145.6
[M+NH4]+ 216.089803 161.6
[M+K]+ 237.019138 146.4
[M+H-H2O]+ 181.053240 136.5
[M+HCOO]- 243.054181 163.0
[M+CH3COO]- 257.069831 187.8
[M+Na-2H]- 219.030646 147.0
[M]+ 198.05543142 142.7
[M]- 198.05652858 142.7
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