CID 384936

Nsc675758

Structural Information

Molecular Formula
C19H17N3O2S2
SMILES
COC1=CC=C(C=C1)C2=NN3C(=O)C4=C(N=C3SC2)SC5=C4CCCC5
InChI
InChI=1S/C19H17N3O2S2/c1-24-12-8-6-11(7-9-12)14-10-25-19-20-17-16(18(23)22(19)21-14)13-4-2-3-5-15(13)26-17/h6-9H,2-5,10H2,1H3
InChIKey
LVMZFUMHOBBXHC-UHFFFAOYSA-N
Compound name
6-(4-methoxyphenyl)-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

2
References

0
Patents

383.07623 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.08351 182.7
[M+Na]+ 406.06545 194.5
[M-H]- 382.06895 188.1
[M+NH4]+ 401.11005 196.6
[M+K]+ 422.03939 187.2
[M+H-H2O]+ 366.07349 175.4
[M+HCOO]- 428.07443 189.8
[M+CH3COO]- 442.09008 192.6
[M+Na-2H]- 404.05090 185.5
[M]+ 383.07568 187.4
[M]- 383.07678 187.4
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.