CID 3080514

128487-68-3

Structural Information

Molecular Formula
C15H26N2O4S2
SMILES
C1C2CC3(CC1CC(C2)(C3)O)CCCN=C(CSS(=O)(=O)O)N
InChI
InChI=1S/C15H26N2O4S2/c16-13(9-22-23(19,20)21)17-3-1-2-14-5-11-4-12(6-14)8-15(18,7-11)10-14/h11-12,18H,1-10H2,(H2,16,17)(H,19,20,21)
InChIKey
NCYZLBPMMAGEIA-UHFFFAOYSA-N
Compound name
1-[3-[(1-amino-2-sulfosulfanylethylidene)amino]propyl]-3-hydroxyadamantane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.1334 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.14068 177.6
[M+Na]+ 385.12262 176.4
[M-H]- 361.12612 167.0
[M+NH4]+ 380.16722 196.9
[M+K]+ 401.09656 173.9
[M+H-H2O]+ 345.13066 174.5
[M+HCOO]- 407.13160 171.8
[M+CH3COO]- 421.14725 217.3
[M+Na-2H]- 383.10807 191.1
[M]+ 362.13285 182.2
[M]- 362.13395 182.2
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.