CID 11971070

(5-bromo-o-toluoyl)urea

Structural Information

Molecular Formula
C9H9BrN2O2
SMILES
CC1=C(C=C(C=C1)Br)C(=O)NC(=O)N
InChI
InChI=1S/C9H9BrN2O2/c1-5-2-3-6(10)4-7(5)8(13)12-9(11)14/h2-4H,1H3,(H3,11,12,13,14)
InChIKey
LHKZPAAYMMJKON-UHFFFAOYSA-N
Compound name
5-bromo-N-carbamoyl-2-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.98474 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.99202 146.9
[M+Na]+ 278.97396 157.2
[M-H]- 254.97746 152.9
[M+NH4]+ 274.01856 166.5
[M+K]+ 294.94790 145.9
[M+H-H2O]+ 238.98200 145.4
[M+HCOO]- 300.98294 168.8
[M+CH3COO]- 314.99859 195.3
[M+Na-2H]- 276.95941 151.4
[M]+ 255.98419 163.3
[M]- 255.98529 163.3
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

No patent data available for this compound.