CID 71140

Tienocarbine

Structural Information

Molecular Formula
C15H16N2S
SMILES
CC1=CSC2=C1C3=C(C=C2)NC4=C3CN(CC4)C
InChI
InChI=1S/C15H16N2S/c1-9-8-18-13-4-3-12-15(14(9)13)10-7-17(2)6-5-11(10)16-12/h3-4,8,16H,5-7H2,1-2H3
InChIKey
GMIILPOVBUNJBY-UHFFFAOYSA-N
Compound name
3,14-dimethyl-5-thia-10,14-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16)-pentaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

36
Patents

256.10342 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.11070 156.5
[M+Na]+ 279.09264 169.7
[M-H]- 255.09614 160.6
[M+NH4]+ 274.13724 178.8
[M+K]+ 295.06658 163.3
[M+H-H2O]+ 239.10068 151.5
[M+HCOO]- 301.10162 171.5
[M+CH3COO]- 315.11727 169.7
[M+Na-2H]- 277.07809 158.7
[M]+ 256.10287 160.5
[M]- 256.10397 160.5
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.