CID 3074229

N-(3-(3-hydroxy-4-methylphenyl)adamant-1-ylmethyl)acetamidinothiosulfuric acid

Structural Information

Molecular Formula
C20H28N2O4S2
SMILES
CC1=C(C=C(C=C1)C23CC4CC(C2)CC(C4)(C3)CN=C(CSS(=O)(=O)O)N)O
InChI
InChI=1S/C20H28N2O4S2/c1-13-2-3-16(5-17(13)23)20-8-14-4-15(9-20)7-19(6-14,11-20)12-22-18(21)10-27-28(24,25)26/h2-3,5,14-15,23H,4,6-12H2,1H3,(H2,21,22)(H,24,25,26)
InChIKey
FWWOSAUDJZSVHL-UHFFFAOYSA-N
Compound name
1-[[(1-amino-2-sulfosulfanylethylidene)amino]methyl]-3-(3-hydroxy-4-methylphenyl)adamantane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.14905 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.15633 190.8
[M+Na]+ 447.13827 190.4
[M-H]- 423.14177 183.6
[M+NH4]+ 442.18287 207.9
[M+K]+ 463.11221 187.2
[M+H-H2O]+ 407.14631 186.0
[M+HCOO]- 469.14725 185.1
[M+CH3COO]- 483.16290 194.4
[M+Na-2H]- 445.12372 203.9
[M]+ 424.14850 195.5
[M]- 424.14960 195.5
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.