CID 3001363

Cyclopropylmethyl[?]thione

Structural Information

Molecular Formula
C18H17N3S
SMILES
C1CC1CN2CC3=C4C(=CC=C3)NC(=S)N4C5=CC=CC=C52
InChI
InChI=1S/C18H17N3S/c22-18-19-14-5-3-4-13-11-20(10-12-8-9-12)15-6-1-2-7-16(15)21(18)17(13)14/h1-7,12H,8-11H2,(H,19,22)
InChIKey
OXMUNDDRSJKKMP-UHFFFAOYSA-N
Compound name
8-(cyclopropylmethyl)-1,8,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10(17),11,13-hexaene-16-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

307.11432 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.12160 172.0
[M+Na]+ 330.10354 183.8
[M-H]- 306.10704 177.5
[M+NH4]+ 325.14814 183.1
[M+K]+ 346.07748 178.4
[M+H-H2O]+ 290.11158 165.0
[M+HCOO]- 352.11252 184.1
[M+CH3COO]- 366.12817 181.9
[M+Na-2H]- 328.08899 175.1
[M]+ 307.11377 174.4
[M]- 307.11487 174.4
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.