CID 5236877

Dipymetitrone

Structural Information

Molecular Formula
C10H6N2O4S2
SMILES
CN1C(=O)C2=C(C1=O)SC3=C(S2)C(=O)N(C3=O)C
InChI
InChI=1S/C10H6N2O4S2/c1-11-7(13)3-4(8(11)14)18-6-5(17-3)9(15)12(2)10(6)16/h1-2H3
InChIKey
FPKXBFWMIYHCID-UHFFFAOYSA-N
Compound name
5,11-dimethyl-2,8-dithia-5,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-4,6,10,12-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5652
Patents

281.9769 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.98418 156.3
[M+Na]+ 304.96612 174.9
[M-H]- 280.96962 162.8
[M+NH4]+ 300.01072 177.8
[M+K]+ 320.94006 169.6
[M+H-H2O]+ 264.97416 153.3
[M+HCOO]- 326.97510 172.9
[M+CH3COO]- 340.99075 171.8
[M+Na-2H]- 302.95157 157.3
[M]+ 281.97635 169.1
[M]- 281.97745 169.1
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