CID 210364

Brn 3003503

Structural Information

Molecular Formula
C20H23NO3S2
SMILES
C1=CC=C2C(=C1)C=CC3=C2C=CC(=C3)CCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C20H23NO3S2/c22-26(23,24)25-14-13-21-12-4-3-5-16-8-11-20-18(15-16)10-9-17-6-1-2-7-19(17)20/h1-2,6-11,15,21H,3-5,12-14H2,(H,22,23,24)
InChIKey
SYQJOPGQTWXTOJ-UHFFFAOYSA-N
Compound name
2-[4-(2-sulfosulfanylethylamino)butyl]phenanthrene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

389.11194 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.11922 185.8
[M+Na]+ 412.10116 192.9
[M-H]- 388.10466 188.4
[M+NH4]+ 407.14576 199.0
[M+K]+ 428.07510 185.1
[M+H-H2O]+ 372.10920 178.8
[M+HCOO]- 434.11014 196.0
[M+CH3COO]- 448.12579 216.8
[M+Na-2H]- 410.08661 192.3
[M]+ 389.11139 192.1
[M]- 389.11249 192.1
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

patents stripe