CID 3001372

Chloro(methylene)[?]thione

Structural Information

Molecular Formula
C14H14ClN3S
SMILES
C=C1C[C@H]2CN3C4=C(CN2C1)C=C(C=C4NC3=S)Cl
InChI
InChI=1S/C14H14ClN3S/c1-8-2-11-7-18-13-9(6-17(11)5-8)3-10(15)4-12(13)16-14(18)19/h3-4,11H,1-2,5-7H2,(H,16,19)/t11-/m0/s1
InChIKey
FCKQZBVNHMVXRS-NSHDSACASA-N
Compound name
(7S)-14-chloro-5-methylidene-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

1
References

0
Patents

291.0597 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.06698 168.4
[M+Na]+ 314.04892 181.1
[M-H]- 290.05242 171.4
[M+NH4]+ 309.09352 187.7
[M+K]+ 330.02286 176.0
[M+H-H2O]+ 274.05696 162.3
[M+HCOO]- 336.05790 175.4
[M+CH3COO]- 350.07355 179.4
[M+Na-2H]- 312.03437 167.5
[M]+ 291.05915 168.8
[M]- 291.06025 168.8
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.