CID 3074228

155622-16-5

Structural Information

Molecular Formula
C19H26N2O4S2
SMILES
C1C2CC3(CC1CC(C2)(C3)C4=CC=C(C=C4)O)CN=C(CSS(=O)(=O)O)N
InChI
InChI=1S/C19H26N2O4S2/c20-17(10-26-27(23,24)25)21-12-18-6-13-5-14(7-18)9-19(8-13,11-18)15-1-3-16(22)4-2-15/h1-4,13-14,22H,5-12H2,(H2,20,21)(H,23,24,25)
InChIKey
QDQJLUNBCXGVCS-UHFFFAOYSA-N
Compound name
1-[[(1-amino-2-sulfosulfanylethylidene)amino]methyl]-3-(4-hydroxyphenyl)adamantane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.1334 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.14068 180.1
[M+Na]+ 433.12262 184.9
[M+NH4]+ 428.16722 190.9
[M+K]+ 449.09656 173.1
[M-H]- 409.12612 177.5
[M+Na-2H]- 431.10807 180.7
[M]+ 410.13285 181.0
[M]- 410.13395 181.0
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.