CID 6474637

Chembl482872

Structural Information

Molecular Formula
C15H16ClN3S
SMILES
C/C=C\1/C[C@H]2CN3C4=C(CN2C1)C=C(C=C4NC3=S)Cl
InChI
InChI=1S/C15H16ClN3S/c1-2-9-3-12-8-19-14-10(7-18(12)6-9)4-11(16)5-13(14)17-15(19)20/h2,4-5,12H,3,6-8H2,1H3,(H,17,20)/b9-2-/t12-/m0/s1
InChIKey
NKPYILJKWZGHDZ-CKMBNMJZSA-N
Compound name
(5Z,7S)-14-chloro-5-ethylidene-3,9,11-triazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(16),12,14-triene-10-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

305.07535 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.08263 172.8
[M+Na]+ 328.06457 185.2
[M-H]- 304.06807 175.8
[M+NH4]+ 323.10917 191.7
[M+K]+ 344.03851 180.0
[M+H-H2O]+ 288.07261 166.7
[M+HCOO]- 350.07355 179.5
[M+CH3COO]- 364.08920 183.5
[M+Na-2H]- 326.05002 171.5
[M]+ 305.07480 173.5
[M]- 305.07590 173.5
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.