CID 9841667

211096-49-0

Structural Information

Molecular Formula
C14H9BrN6O
SMILES
C1=CC=C(C(=C1)NC(=O)NC2=CC=C(C3=NNN=C23)C#N)Br
InChI
InChI=1S/C14H9BrN6O/c15-9-3-1-2-4-10(9)17-14(22)18-11-6-5-8(7-16)12-13(11)20-21-19-12/h1-6H,(H2,17,18,22)(H,19,20,21)
InChIKey
SEDUMQWZEOMXSO-UHFFFAOYSA-N
Compound name
1-(2-bromophenyl)-3-(7-cyano-2H-benzotriazol-4-yl)urea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

32
References

212
Patents

356.0021 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.00938 170.4
[M+Na]+ 378.99132 183.1
[M-H]- 354.99482 172.5
[M+NH4]+ 374.03592 182.2
[M+K]+ 394.96526 168.6
[M+H-H2O]+ 338.99936 159.6
[M+HCOO]- 401.00030 188.1
[M+CH3COO]- 415.01595 180.2
[M+Na-2H]- 376.97677 176.5
[M]+ 356.00155 180.8
[M]- 356.00265 180.8
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