CID 28401538

5-bromo-2-[(1-methyl-1h-1,2,3,4-tetrazol-5-yl)sulfanyl]aniline

Structural Information

Molecular Formula
C8H8BrN5S
SMILES
CN1C(=NN=N1)SC2=C(C=C(C=C2)Br)N
InChI
InChI=1S/C8H8BrN5S/c1-14-8(11-12-13-14)15-7-3-2-5(9)4-6(7)10/h2-4H,10H2,1H3
InChIKey
UYWGGGQHYYUZPJ-UHFFFAOYSA-N
Compound name
5-bromo-2-(1-methyltetrazol-5-yl)sulfanylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

284.96838 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.97566 141.2
[M+Na]+ 307.95760 156.5
[M-H]- 283.96110 146.7
[M+NH4]+ 303.00220 158.5
[M+K]+ 323.93154 143.6
[M+H-H2O]+ 267.96564 140.0
[M+HCOO]- 329.96658 157.1
[M+CH3COO]- 343.98223 156.1
[M+Na-2H]- 305.94305 146.2
[M]+ 284.96783 161.7
[M]- 284.96893 161.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe