CID 391248

Nsc690145

Structural Information

Molecular Formula
C14H8ClNO3S
SMILES
CC1=C2C(=C(C=C1)Cl)C(=O)C3=C(S2)C=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C14H8ClNO3S/c1-7-2-5-10(15)12-13(17)9-4-3-8(16(18)19)6-11(9)20-14(7)12/h2-6H,1H3
InChIKey
MAAFWJAFQPGVAD-UHFFFAOYSA-N
Compound name
1-chloro-4-methyl-6-nitrothioxanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.99133 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.99861 159.8
[M+Na]+ 327.98055 171.4
[M-H]- 303.98405 166.3
[M+NH4]+ 323.02515 177.8
[M+K]+ 343.95449 161.4
[M+H-H2O]+ 287.98859 158.8
[M+HCOO]- 349.98953 175.0
[M+CH3COO]- 364.00518 197.3
[M+Na-2H]- 325.96600 167.3
[M]+ 304.99078 165.9
[M]- 304.99188 165.9
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.