CID 5332392

415687-81-9

Structural Information

Molecular Formula
C16H16BrN3O
SMILES
CC1=C(C(=CC=C1)C)NC(=O)N/N=C/C2=CC=C(C=C2)Br
InChI
InChI=1S/C16H16BrN3O/c1-11-4-3-5-12(2)15(11)19-16(21)20-18-10-13-6-8-14(17)9-7-13/h3-10H,1-2H3,(H2,19,20,21)/b18-10+
InChIKey
QVNLLEFLGISSAQ-VCHYOVAHSA-N
Compound name
1-[(E)-(4-bromophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

345.04767 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.05495 171.6
[M+Na]+ 368.03689 180.7
[M-H]- 344.04039 181.7
[M+NH4]+ 363.08149 188.3
[M+K]+ 384.01083 168.1
[M+H-H2O]+ 328.04493 168.0
[M+HCOO]- 390.04587 196.2
[M+CH3COO]- 404.06152 216.3
[M+Na-2H]- 366.02234 177.3
[M]+ 345.04712 189.6
[M]- 345.04822 189.6
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