CID 394385

Nsc697785

Structural Information

Molecular Formula
C15H13ClN4O3S2
SMILES
COC1=C(C=C2C(=C1)N=C3N2C(C4=C(S3)N=C(N=C4Cl)SC)O)OC
InChI
InChI=1S/C15H13ClN4O3S2/c1-22-8-4-6-7(5-9(8)23-2)20-13(21)10-11(16)18-14(24-3)19-12(10)25-15(20)17-6/h4-5,13,21H,1-3H3
InChIKey
CIMWSANVOPMHKO-UHFFFAOYSA-N
Compound name
7-chloro-13,14-dimethoxy-5-methylsulfanyl-2-thia-4,6,10,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),4,6,11,13,15-heptaen-9-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.01175 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.01903 181.9
[M+Na]+ 419.00097 196.6
[M-H]- 395.00447 183.2
[M+NH4]+ 414.04557 195.1
[M+K]+ 434.97491 189.8
[M+H-H2O]+ 379.00901 176.9
[M+HCOO]- 441.00995 184.0
[M+CH3COO]- 455.02560 192.1
[M+Na-2H]- 416.98642 184.3
[M]+ 396.01120 193.7
[M]- 396.01230 193.7
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.