CID 394383

Nsc697783

Structural Information

Molecular Formula
C15H15N5OS2
SMILES
CN(C)C1=C2C(N3C4=CC=CC=C4N=C3SC2=NC(=N1)SC)O
InChI
InChI=1S/C15H15N5OS2/c1-19(2)11-10-12(18-14(17-11)22-3)23-15-16-8-6-4-5-7-9(8)20(15)13(10)21/h4-7,13,21H,1-3H3
InChIKey
QSYGKQSEIRIVLK-UHFFFAOYSA-N
Compound name
7-(dimethylamino)-5-methylsulfanyl-2-thia-4,6,10,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3,5,7,11,13,15-heptaen-9-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.0718 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.07908 172.2
[M+Na]+ 368.06102 185.1
[M-H]- 344.06452 174.2
[M+NH4]+ 363.10562 186.7
[M+K]+ 384.03496 178.7
[M+H-H2O]+ 328.06906 165.9
[M+HCOO]- 390.07000 180.0
[M+CH3COO]- 404.08565 182.8
[M+Na-2H]- 366.04647 176.4
[M]+ 345.07125 179.5
[M]- 345.07235 179.5
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.