CID 8705

5-methyl-1h-benzotriazole

Structural Information

Molecular Formula
C7H7N3
SMILES
CC1=CC2=NNN=C2C=C1
InChI
InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10)
InChIKey
LRUDIIUSNGCQKF-UHFFFAOYSA-N
Compound name
5-methyl-2H-benzotriazole
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

27
References

21076
Patents

133.064 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 134.07128 123.7
[M+Na]+ 156.05322 135.1
[M-H]- 132.05672 123.7
[M+NH4]+ 151.09782 144.1
[M+K]+ 172.02716 131.6
[M+H-H2O]+ 116.06126 116.6
[M+HCOO]- 178.06220 145.6
[M+CH3COO]- 192.07785 137.9
[M+Na-2H]- 154.03867 133.3
[M]+ 133.06345 124.0
[M]- 133.06455 124.0
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