CID 3687939

1-butyl-3-(3,5-xylyl)urea

Structural Information

Molecular Formula
C13H20N2O
SMILES
CCCCNC(=O)NC1=CC(=CC(=C1)C)C
InChI
InChI=1S/C13H20N2O/c1-4-5-6-14-13(16)15-12-8-10(2)7-11(3)9-12/h7-9H,4-6H2,1-3H3,(H2,14,15,16)
InChIKey
WJDKRGVQTYVGQU-UHFFFAOYSA-N
Compound name
1-butyl-3-(3,5-dimethylphenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

220.15756 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.164836 152.9
[M+Na]+ 243.146778 158.9
[M-H]- 219.150284 156.5
[M+NH4]+ 238.191383 171.3
[M+K]+ 259.120718 156.4
[M+H-H2O]+ 203.154820 146.2
[M+HCOO]- 265.155761 177.6
[M+CH3COO]- 279.171411 196.2
[M+Na-2H]- 241.132226 156.8
[M]+ 220.15701142 153.4
[M]- 220.15810858 153.4
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