CID 3074230

155622-18-7

Structural Information

Molecular Formula
C21H30N2O4S2
SMILES
CC1=CC(=C(C=C1C)O)C23CC4CC(C2)CC(C4)(C3)CN=C(CSS(=O)(=O)O)N
InChI
InChI=1S/C21H30N2O4S2/c1-13-3-17(18(24)4-14(13)2)21-8-15-5-16(9-21)7-20(6-15,11-21)12-23-19(22)10-28-29(25,26)27/h3-4,15-16,24H,5-12H2,1-2H3,(H2,22,23)(H,25,26,27)
InChIKey
NJJZPQUQPLSVJD-UHFFFAOYSA-N
Compound name
1-[[(1-amino-2-sulfosulfanylethylidene)amino]methyl]-3-(2-hydroxy-4,5-dimethylphenyl)adamantane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.1647 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.17198 195.6
[M+Na]+ 461.15392 195.2
[M-H]- 437.15742 188.3
[M+NH4]+ 456.19852 212.2
[M+K]+ 477.12786 192.1
[M+H-H2O]+ 421.16196 190.8
[M+HCOO]- 483.16290 189.3
[M+CH3COO]- 497.17855 198.9
[M+Na-2H]- 459.13937 207.6
[M]+ 438.16415 200.8
[M]- 438.16525 200.8
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.