CID 136180115

92115-92-9

Structural Information

Molecular Formula
C17H20N6S2
SMILES
CCN(CC)CCSC1=NN=C2N1N=CC3=C2NC4=CC=CC=C4S3
InChI
InChI=1S/C17H20N6S2/c1-3-22(4-2)9-10-24-17-21-20-16-15-14(11-18-23(16)17)25-13-8-6-5-7-12(13)19-15/h5-8,11,19H,3-4,9-10H2,1-2H3
InChIKey
ATJFZLPDIKUCPT-UHFFFAOYSA-N
Compound name
N,N-diethyl-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

372.11908 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.12636 177.5
[M+Na]+ 395.10830 188.5
[M-H]- 371.11180 177.3
[M+NH4]+ 390.15290 189.3
[M+K]+ 411.08224 181.0
[M+H-H2O]+ 355.11634 170.1
[M+HCOO]- 417.11728 183.6
[M+CH3COO]- 431.13293 186.4
[M+Na-2H]- 393.09375 182.0
[M]+ 372.11853 183.7
[M]- 372.11963 183.7
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.