CID 11562

3-bromoaniline

Structural Information

Molecular Formula
C6H6BrN
SMILES
C1=CC(=CC(=C1)Br)N
InChI
InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2
InChIKey
DHYHYLGCQVVLOQ-UHFFFAOYSA-N
Compound name
3-bromoaniline
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

19
References

10428
Patents

170.96835 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.975626 125.6
[M+Na]+ 193.957568 137.5
[M-H]- 169.961074 131.9
[M+NH4]+ 189.002173 149.1
[M+K]+ 209.931508 126.5
[M+H-H2O]+ 153.965610 126.0
[M+HCOO]- 215.966551 148.9
[M+CH3COO]- 229.982201 178.4
[M+Na-2H]- 191.943016 134.9
[M]+ 170.96780142 141.7
[M]- 170.96889858 141.7
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