CID 394380

Nsc697780

Structural Information

Molecular Formula
C15H14N6S2
SMILES
CN(C)C1=C2C=NN3C4=CC=CC=C4N=C3SC2=NC(=N1)SC
InChI
InChI=1S/C15H14N6S2/c1-20(2)12-9-8-16-21-11-7-5-4-6-10(11)17-15(21)23-13(9)19-14(18-12)22-3/h4-8H,1-3H3
InChIKey
LPZFNPDRUPIZGY-UHFFFAOYSA-N
Compound name
N,N-dimethyl-5-methylsulfanyl-2-thia-4,6,10,11,18-pentazatetracyclo[9.7.0.03,8.012,17]octadeca-1(18),3,5,7,9,12,14,16-octaen-7-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.07214 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.07942 176.5
[M+Na]+ 365.06136 189.2
[M-H]- 341.06486 180.3
[M+NH4]+ 360.10596 189.6
[M+K]+ 381.03530 186.9
[M+H-H2O]+ 325.06940 168.1
[M+HCOO]- 387.07034 185.7
[M+CH3COO]- 401.08599 186.8
[M+Na-2H]- 363.04681 180.6
[M]+ 342.07159 181.7
[M]- 342.07269 181.7
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.