CID 136349573

Schembl5702709

Structural Information

Molecular Formula
C8H9N3O
SMILES
CC1=CC2=NNN=C2C(=C1C)O
InChI
InChI=1S/C8H9N3O/c1-4-3-6-7(10-11-9-6)8(12)5(4)2/h3,12H,1-2H3,(H,9,10,11)
InChIKey
NCEKPLJHGKGIDD-UHFFFAOYSA-N
Compound name
5,6-dimethyl-2H-benzotriazol-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

163.07455 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.081826 132.7
[M+Na]+ 186.063768 145.1
[M-H]- 162.067274 132.0
[M+NH4]+ 181.108373 151.8
[M+K]+ 202.037708 140.8
[M+H-H2O]+ 146.071810 126.2
[M+HCOO]- 208.072751 153.0
[M+CH3COO]- 222.088401 146.4
[M+Na-2H]- 184.049216 139.8
[M]+ 163.07400142 133.8
[M]- 163.07509858 133.8
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