CID 16776027

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

Structural Information

Molecular Formula
C8H9N5
SMILES
CC1=C(C=CC(=C1)N)N2C=NN=N2
InChI
InChI=1S/C8H9N5/c1-6-4-7(9)2-3-8(6)13-5-10-11-12-13/h2-5H,9H2,1H3
InChIKey
SSVSIXSYXPJJEB-UHFFFAOYSA-N
Compound name
3-methyl-4-(tetrazol-1-yl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

175.0858 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.09308 136.4
[M+Na]+ 198.07502 146.7
[M-H]- 174.07852 138.2
[M+NH4]+ 193.11962 152.6
[M+K]+ 214.04896 143.2
[M+H-H2O]+ 158.08306 127.0
[M+HCOO]- 220.08400 158.6
[M+CH3COO]- 234.09965 149.4
[M+Na-2H]- 196.06047 143.0
[M]+ 175.08525 135.3
[M]- 175.08635 135.3
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