CID 29986742

(2-pyridyl)dithiobimane

Structural Information

Molecular Formula
C15H15N3O2S2
SMILES
CC1=C(N2C(=C(C(=O)N2C1=O)C)CSSC3=CC=CC=N3)C
InChI
InChI=1S/C15H15N3O2S2/c1-9-11(3)17-12(10(2)15(20)18(17)14(9)19)8-21-22-13-6-4-5-7-16-13/h4-7H,8H2,1-3H3
InChIKey
RPMPZGOELHEYGP-UHFFFAOYSA-N
Compound name
1,2,6-trimethyl-7-[(pyridin-2-yldisulfanyl)methyl]pyrazolo[1,2-a]pyrazole-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

333.06058 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.06786 174.5
[M+Na]+ 356.04980 189.8
[M-H]- 332.05330 180.9
[M+NH4]+ 351.09440 191.6
[M+K]+ 372.02374 183.4
[M+H-H2O]+ 316.05784 169.1
[M+HCOO]- 378.05878 188.3
[M+CH3COO]- 392.07443 187.4
[M+Na-2H]- 354.03525 171.4
[M]+ 333.06003 185.0
[M]- 333.06113 185.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe