CID 391249

Nsc690146

Structural Information

Molecular Formula
C14H10ClNOS
SMILES
CC1=C2C(=C(C=C1)Cl)C(=O)C3=C(S2)C=C(C=C3)N
InChI
InChI=1S/C14H10ClNOS/c1-7-2-5-10(15)12-13(17)9-4-3-8(16)6-11(9)18-14(7)12/h2-6H,16H2,1H3
InChIKey
BULFJEMLUBIIJI-UHFFFAOYSA-N
Compound name
6-amino-1-chloro-4-methylthioxanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.01715 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.02443 154.2
[M+Na]+ 298.00637 168.1
[M-H]- 274.00987 160.7
[M+NH4]+ 293.05097 174.6
[M+K]+ 313.98031 160.8
[M+H-H2O]+ 258.01441 149.4
[M+HCOO]- 320.01535 169.2
[M+CH3COO]- 334.03100 168.1
[M+Na-2H]- 295.99182 160.1
[M]+ 275.01660 160.5
[M]- 275.01770 160.5
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.