CID 278065

Thioolivacine

Structural Information

Molecular Formula
C17H13NS
SMILES
CC1=C2C=CN=C(C2=CC3=C1SC4=CC=CC=C43)C
InChI
InChI=1S/C17H13NS/c1-10-12-7-8-18-11(2)14(12)9-15-13-5-3-4-6-16(13)19-17(10)15/h3-9H,1-2H3
InChIKey
ZCVWAHUQQFAANM-UHFFFAOYSA-N
Compound name
1,5-dimethyl-[1]benzothiolo[2,3-g]isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

263.07687 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.08415 156.7
[M+Na]+ 286.06609 171.3
[M-H]- 262.06959 163.7
[M+NH4]+ 281.11069 178.8
[M+K]+ 302.04003 164.5
[M+H-H2O]+ 246.07413 150.6
[M+HCOO]- 308.07507 175.6
[M+CH3COO]- 322.09072 171.1
[M+Na-2H]- 284.05154 163.4
[M]+ 263.07632 164.1
[M]- 263.07742 164.1
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.