CID 57134579

5-bromo-2-(1h-1,2,3,4-tetrazol-5-yl)aniline

Structural Information

Molecular Formula
C7H6BrN5
SMILES
C1=CC(=C(C=C1Br)N)C2=NNN=N2
InChI
InChI=1S/C7H6BrN5/c8-4-1-2-5(6(9)3-4)7-10-12-13-11-7/h1-3H,9H2,(H,10,11,12,13)
InChIKey
ITEIQHWWPPEPEQ-UHFFFAOYSA-N
Compound name
5-bromo-2-(2H-tetrazol-5-yl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

238.98067 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.98795 139.2
[M+Na]+ 261.96989 152.4
[M-H]- 237.97339 142.7
[M+NH4]+ 257.01449 156.1
[M+K]+ 277.94383 139.8
[M+H-H2O]+ 221.97793 137.0
[M+HCOO]- 283.97887 158.3
[M+CH3COO]- 297.99452 153.3
[M+Na-2H]- 259.95534 147.2
[M]+ 238.98012 154.9
[M]- 238.98122 154.9
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