CID 389765

170806-10-7

Structural Information

Molecular Formula
C10H8Cl2N2O2S
SMILES
CC1=C([N+](=O)C2=CC(=C(C=C2N1[O-])Cl)Cl)SC
InChI
InChI=1S/C10H8Cl2N2O2S/c1-5-10(17-2)14(16)9-4-7(12)6(11)3-8(9)13(5)15/h3-4H,1-2H3
InChIKey
DQTFWWOZEVXLON-UHFFFAOYSA-N
Compound name
6,7-dichloro-3-methyl-2-methylsulfanyl-4-oxidoquinoxalin-1-ium 1-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.96835 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.97563 154.5
[M+Na]+ 312.95757 167.1
[M-H]- 288.96107 155.6
[M+NH4]+ 308.00217 170.2
[M+K]+ 328.93151 156.4
[M+H-H2O]+ 272.96561 154.4
[M+HCOO]- 334.96655 160.4
[M+CH3COO]- 348.98220 189.7
[M+Na-2H]- 310.94302 158.3
[M]+ 289.96780 159.3
[M]- 289.96890 159.3
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.