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
2
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]+ 257.110696 156.5
[M+Na]+ 279.092638 169.7
[M-H]- 255.096144 160.6
[M+NH4]+ 274.137243 178.8
[M+K]+ 295.066578 163.3
[M+H-H2O]+ 239.100680 151.5
[M+HCOO]- 301.101621 171.5
[M+CH3COO]- 315.117271 169.7
[M+Na-2H]- 277.078086 158.7
[M]+ 256.10287142 160.5
[M]- 256.10396858 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

literature stripe

Patent stripe

patents stripe