CID 4356692

1-butyryl-3-(3,4-dichlorophenyl)-1-methylurea

Structural Information

Molecular Formula
C12H14Cl2N2O2
SMILES
CCCC(=O)N(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl
InChI
InChI=1S/C12H14Cl2N2O2/c1-3-4-11(17)16(2)12(18)15-8-5-6-9(13)10(14)7-8/h5-7H,3-4H2,1-2H3,(H,15,18)
InChIKey
LFHJNUCNZQKQJM-UHFFFAOYSA-N
Compound name
N-[(3,4-dichlorophenyl)carbamoyl]-N-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.04324 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.05052 162.9
[M+Na]+ 311.03246 170.7
[M-H]- 287.03596 167.5
[M+NH4]+ 306.07706 180.3
[M+K]+ 327.00640 166.7
[M+H-H2O]+ 271.04050 158.1
[M+HCOO]- 333.04144 178.4
[M+CH3COO]- 347.05709 206.1
[M+Na-2H]- 309.01791 164.2
[M]+ 288.04269 167.8
[M]- 288.04379 167.8
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