CID 139594830

Ns00004574

Structural Information

Molecular Formula
C20H27N3O2
SMILES
CC(C)(C)CC(C)(C)C1=CC(=C(C(=C1)O)O)N2NC3=CC=CC=C3N2
InChI
InChI=1S/C20H27N3O2/c1-19(2,3)12-20(4,5)13-10-16(18(25)17(24)11-13)23-21-14-8-6-7-9-15(14)22-23/h6-11,21-22,24-25H,12H2,1-5H3
InChIKey
DWGTXMKRLVHPDS-UHFFFAOYSA-N
Compound name
3-(1,3-dihydrobenzotriazol-2-yl)-5-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.21033 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.217606 189.3
[M+Na]+ 364.199548 196.0
[M-H]- 340.203054 188.1
[M+NH4]+ 359.244153 199.4
[M+K]+ 380.173488 189.1
[M+H-H2O]+ 324.207590 182.1
[M+HCOO]- 386.208531 197.7
[M+CH3COO]- 400.224181 205.5
[M+Na-2H]- 362.184996 190.9
[M]+ 341.20978142 186.2
[M]- 341.21087858 186.2
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

No patent data available for this compound.