CID 341488

84965-40-2

Structural Information

Molecular Formula
C15H13NO3S3
SMILES
CN1C2=CC=CC=C2C3=C(S1(=O)=O)C4=C(CS3)C(=O)CCS4
InChI
InChI=1S/C15H13NO3S3/c1-16-11-5-3-2-4-9(11)13-15(22(16,18)19)14-10(8-21-13)12(17)6-7-20-14/h2-5H,6-8H2,1H3
InChIKey
KXYYMLPHKFRBIK-UHFFFAOYSA-N
Compound name
17-methyl-18,18-dioxo-3,9,18lambda6-trithia-17-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),11,13,15-pentaen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.00577 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.01305 166.9
[M+Na]+ 373.99499 176.4
[M-H]- 349.99849 169.1
[M+NH4]+ 369.03959 183.9
[M+K]+ 389.96893 169.4
[M+H-H2O]+ 334.00303 161.6
[M+HCOO]- 396.00397 167.0
[M+CH3COO]- 410.01962 176.1
[M+Na-2H]- 371.98044 173.5
[M]+ 351.00522 168.3
[M]- 351.00632 168.3
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.