CID 21294228

3-[5-(methylsulfanyl)-1h-1,2,3,4-tetrazol-1-yl]aniline

Structural Information

Molecular Formula
C8H9N5S
SMILES
CSC1=NN=NN1C2=CC=CC(=C2)N
InChI
InChI=1S/C8H9N5S/c1-14-8-10-11-12-13(8)7-4-2-3-6(9)5-7/h2-5H,9H2,1H3
InChIKey
AWOZMYKEBAMZQC-UHFFFAOYSA-N
Compound name
3-(5-methylsulfanyltetrazol-1-yl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

207.05786 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.065136 142.0
[M+Na]+ 230.047078 153.3
[M-H]- 206.050584 144.3
[M+NH4]+ 225.091683 158.0
[M+K]+ 246.021018 148.9
[M+H-H2O]+ 190.055120 133.6
[M+HCOO]- 252.056061 159.5
[M+CH3COO]- 266.071711 154.7
[M+Na-2H]- 228.032526 145.2
[M]+ 207.05731142 143.3
[M]- 207.05840858 143.3
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