CID 447510

Cra-9334

Structural Information

Molecular Formula
C15H13BrN4O
SMILES
CC1=CC(=C(C(=C1)Br)O)C2=NC3=C(N2)C=C(C=C3)C(=N)N
InChI
InChI=1S/C15H13BrN4O/c1-7-4-9(13(21)10(16)5-7)15-19-11-3-2-8(14(17)18)6-12(11)20-15/h2-6,21H,1H3,(H3,17,18)(H,19,20)
InChIKey
XKCHOMIJYLHXLI-UHFFFAOYSA-N
Compound name
2-(3-bromo-2-hydroxy-5-methylphenyl)-3H-benzimidazole-5-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

24
Patents

344.02728 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.03456 171.0
[M+Na]+ 367.01650 183.4
[M-H]- 343.02000 177.0
[M+NH4]+ 362.06110 186.6
[M+K]+ 382.99044 168.7
[M+H-H2O]+ 327.02454 168.9
[M+HCOO]- 389.02548 189.7
[M+CH3COO]- 403.04113 183.4
[M+Na-2H]- 365.00195 175.1
[M]+ 344.02673 187.2
[M]- 344.02783 187.2
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