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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	292.066976	168.4
[M+Na]+	314.048918	181.1
[M-H]-	290.052424	171.4
[M+NH4]+	309.093523	187.7
[M+K]+	330.022858	176.0
[M+H-H2O]+	274.056960	162.3
[M+HCOO]-	336.057901	175.4
[M+CH3COO]-	350.073551	179.4
[M+Na-2H]-	312.034366	167.5
[M]+	291.05915142	168.8
[M]-	291.06024858	168.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.