CID 388437

Nsc683359

Structural Information

Molecular Formula
C15H20N2O2S
SMILES
CCCCC1C(=O)N2CCNC3=C2C(=CC(=C3)OC)S1
InChI
InChI=1S/C15H20N2O2S/c1-3-4-5-12-15(18)17-7-6-16-11-8-10(19-2)9-13(20-12)14(11)17/h8-9,12,16H,3-7H2,1-2H3
InChIKey
YXOAECDNVOGORR-UHFFFAOYSA-N
Compound name
3-butyl-7-methoxy-4-thia-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.12454 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.13182 166.5
[M+Na]+ 315.11376 173.3
[M-H]- 291.11726 166.0
[M+NH4]+ 310.15836 181.8
[M+K]+ 331.08770 168.2
[M+H-H2O]+ 275.12180 159.1
[M+HCOO]- 337.12274 174.4
[M+CH3COO]- 351.13839 175.7
[M+Na-2H]- 313.09921 168.7
[M]+ 292.12399 167.6
[M]- 292.12509 167.6
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.