CID 104111

Einecs 257-716-3

Structural Information

Molecular Formula
C22H29N3O3
SMILES
CCC(C)(C)C1=CC(=C(C(=C1)N=NC2=CC=CC=C2[N+](=O)[O-])O)C(C)(C)CC
InChI
InChI=1S/C22H29N3O3/c1-7-21(3,4)15-13-16(22(5,6)8-2)20(26)18(14-15)24-23-17-11-9-10-12-19(17)25(27)28/h9-14,26H,7-8H2,1-6H3
InChIKey
HHUOYYNHGMRSIF-UHFFFAOYSA-N
Compound name
2,4-bis(2-methylbutan-2-yl)-6-[(2-nitrophenyl)diazenyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

64
Patents

383.2209 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.22818 193.8
[M+Na]+ 406.21012 198.5
[M-H]- 382.21362 201.8
[M+NH4]+ 401.25472 205.2
[M+K]+ 422.18406 191.4
[M+H-H2O]+ 366.21816 189.8
[M+HCOO]- 428.21910 217.0
[M+CH3COO]- 442.23475 225.5
[M+Na-2H]- 404.19557 200.1
[M]+ 383.22035 195.9
[M]- 383.22145 195.9
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