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]+ 208.06514 142.0
[M+Na]+ 230.04708 153.3
[M-H]- 206.05058 144.3
[M+NH4]+ 225.09168 158.0
[M+K]+ 246.02102 148.9
[M+H-H2O]+ 190.05512 133.6
[M+HCOO]- 252.05606 159.5
[M+CH3COO]- 266.07171 154.7
[M+Na-2H]- 228.03253 145.2
[M]+ 207.05731 143.3
[M]- 207.05841 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