CID 3071587

4-cyclohexene-1,2-diol, 3,6-bis(phenylamino)-, dihydrochloride, (1-alpha,2-beta,3-alpha,6-beta)-

Structural Information

Molecular Formula
C18H20N2O2
SMILES
C1=CC=C(C=C1)N[C@@H]2C=C[C@H]([C@@H]([C@H]2O)O)NC3=CC=CC=C3
InChI
InChI=1S/C18H20N2O2/c21-17-15(19-13-7-3-1-4-8-13)11-12-16(18(17)22)20-14-9-5-2-6-10-14/h1-12,15-22H/t15-,16-,17+,18+/m1/s1
InChIKey
KGLZFRXZNHCCGT-BDXSIMOUSA-N
Compound name
(1S,2S,3R,6R)-3,6-dianilinocyclohex-4-ene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.15247 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.15975 167.1
[M+Na]+ 319.14169 171.3
[M-H]- 295.14519 173.7
[M+NH4]+ 314.18629 179.8
[M+K]+ 335.11563 165.7
[M+H-H2O]+ 279.14973 158.3
[M+HCOO]- 341.15067 188.0
[M+CH3COO]- 355.16632 176.8
[M+Na-2H]- 317.12714 171.6
[M]+ 296.15192 161.1
[M]- 296.15302 161.1
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.