CID 277871

1049728-71-3

Structural Information

Molecular Formula
C6H7BrN2
SMILES
C1=CC(=C(C=C1N)N)Br
InChI
InChI=1S/C6H7BrN2/c7-5-2-1-4(8)3-6(5)9/h1-3H,8-9H2
InChIKey
HQDCQNCMUSAKQU-UHFFFAOYSA-N
Compound name
4-bromobenzene-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

550
Patents

185.97926 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.98654 129.9
[M+Na]+ 208.96848 141.5
[M-H]- 184.97198 135.7
[M+NH4]+ 204.01308 152.3
[M+K]+ 224.94242 129.8
[M+H-H2O]+ 168.97652 129.3
[M+HCOO]- 230.97746 153.2
[M+CH3COO]- 244.99311 183.4
[M+Na-2H]- 206.95393 137.4
[M]+ 185.97871 144.4
[M]- 185.97981 144.4
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