CID 64278

Brn 4000763

Structural Information

Molecular Formula
C15H26N2O4S2
SMILES
C1C2CC3CC1CC(C2)(C3)OCCCN=C(CSS(=O)(=O)O)N
InChI
InChI=1S/C15H26N2O4S2/c16-14(10-22-23(18,19)20)17-2-1-3-21-15-7-11-4-12(8-15)6-13(5-11)9-15/h11-13H,1-10H2,(H2,16,17)(H,18,19,20)
InChIKey
PDJVXXPVGQISQR-UHFFFAOYSA-N
Compound name
1-[3-[(1-amino-2-sulfosulfanylethylidene)amino]propoxy]adamantane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.1334 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.14068 177.2
[M+Na]+ 385.12262 175.4
[M-H]- 361.12612 168.1
[M+NH4]+ 380.16722 195.4
[M+K]+ 401.09656 173.6
[M+H-H2O]+ 345.13066 173.5
[M+HCOO]- 407.13160 173.1
[M+CH3COO]- 421.14725 219.7
[M+Na-2H]- 383.10807 189.3
[M]+ 362.13285 182.8
[M]- 362.13395 182.8
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.