CID 135554538

92115-91-8

Structural Information

Molecular Formula
C15H16N6S2
SMILES
CN(C)CCSC1=NN=C2N1N=CC3=C2NC4=CC=CC=C4S3
InChI
InChI=1S/C15H16N6S2/c1-20(2)7-8-22-15-19-18-14-13-12(9-16-21(14)15)23-11-6-4-3-5-10(11)17-13/h3-6,9,17H,7-8H2,1-2H3
InChIKey
ILFUSHUMUQBRLJ-UHFFFAOYSA-N
Compound name
N,N-dimethyl-2-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylsulfanyl)ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

344.0878 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.09508 169.7
[M+Na]+ 367.07702 181.7
[M-H]- 343.08052 169.9
[M+NH4]+ 362.12162 182.7
[M+K]+ 383.05096 174.5
[M+H-H2O]+ 327.08506 162.7
[M+HCOO]- 389.08600 176.5
[M+CH3COO]- 403.10165 179.5
[M+Na-2H]- 365.06247 175.1
[M]+ 344.08725 175.3
[M]- 344.08835 175.3
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.