CID 387514

Nsc681325

Structural Information

Molecular Formula
C13H13N3OS2
SMILES
CC1=NN2C(=O)C3=C(N=C2SC1)SC4=C3CCCC4
InChI
InChI=1S/C13H13N3OS2/c1-7-6-18-13-14-11-10(12(17)16(13)15-7)8-4-2-3-5-9(8)19-11/h2-6H2,1H3
InChIKey
RFTLVGJWPYRLLQ-UHFFFAOYSA-N
Compound name
6-methyl-4,17-dithia-2,7,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,11(16)-tetraen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

291.05002 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.05730 158.2
[M+Na]+ 314.03924 170.8
[M-H]- 290.04274 160.8
[M+NH4]+ 309.08384 176.3
[M+K]+ 330.01318 164.7
[M+H-H2O]+ 274.04728 152.5
[M+HCOO]- 336.04822 165.6
[M+CH3COO]- 350.06387 169.8
[M+Na-2H]- 312.02469 161.7
[M]+ 291.04947 161.9
[M]- 291.05057 161.9
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

No patent data available for this compound.