CID 94440

3-(4-tert-butylphenyl)-1,1-dimethylurea

Structural Information

Molecular Formula
C13H20N2O
SMILES
CC(C)(C)C1=CC=C(C=C1)NC(=O)N(C)C
InChI
InChI=1S/C13H20N2O/c1-13(2,3)10-6-8-11(9-7-10)14-12(16)15(4)5/h6-9H,1-5H3,(H,14,16)
InChIKey
HISRRIPMKSWSQV-UHFFFAOYSA-N
Compound name
3-(4-tert-butylphenyl)-1,1-dimethylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

13
Patents

220.15756 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.164836 152.5
[M+Na]+ 243.146778 158.3
[M-H]- 219.150284 157.7
[M+NH4]+ 238.191383 171.5
[M+K]+ 259.120718 157.7
[M+H-H2O]+ 203.154820 146.2
[M+HCOO]- 265.155761 176.3
[M+CH3COO]- 279.171411 198.1
[M+Na-2H]- 241.132226 157.2
[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

literature stripe

Patent stripe

patents stripe