CID 394386

Nsc697786

Structural Information

Molecular Formula
C14H9ClN4O3S2
SMILES
CSC1=NC2=C(C(N3C4=CC5=C(C=C4N=C3S2)OCO5)O)C(=N1)Cl
InChI
InChI=1S/C14H9ClN4O3S2/c1-23-13-17-10(15)9-11(18-13)24-14-16-5-2-7-8(22-4-21-7)3-6(5)19(14)12(9)20/h2-3,12,20H,4H2,1H3
InChIKey
RKJDHQCMJGIWCL-UHFFFAOYSA-N
Compound name
18-chloro-16-methylsulfanyl-5,7-dioxa-13-thia-1,11,15,17-tetrazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-2,4(8),9,11,14(19),15,17-heptaen-20-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.98047 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.98775 175.7
[M+Na]+ 402.96969 191.7
[M-H]- 378.97319 179.8
[M+NH4]+ 398.01429 190.0
[M+K]+ 418.94363 188.0
[M+H-H2O]+ 362.97773 172.8
[M+HCOO]- 424.97867 176.9
[M+CH3COO]- 438.99432 187.1
[M+Na-2H]- 400.95514 177.9
[M]+ 379.97992 186.8
[M]- 379.98102 186.8
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.