CID 19347455

Schembl7480534

Structural Information

Molecular Formula
C12H10N4S
SMILES
C1CC2=C(C3=C1N=C4N3C=CC=C4)N=C(S2)N
InChI
InChI=1S/C12H10N4S/c13-12-15-10-8(17-12)5-4-7-11(10)16-6-2-1-3-9(16)14-7/h1-3,6H,4-5H2,(H2,13,15)
InChIKey
OPKATHOBACTRAC-UHFFFAOYSA-N
Compound name
5-thia-3,10,16-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,10,12,14-hexaen-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

242.06262 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.06990 148.5
[M+Na]+ 265.05184 161.8
[M-H]- 241.05534 152.3
[M+NH4]+ 260.09644 169.8
[M+K]+ 281.02578 156.5
[M+H-H2O]+ 225.05988 142.4
[M+HCOO]- 287.06082 165.3
[M+CH3COO]- 301.07647 161.9
[M+Na-2H]- 263.03729 153.2
[M]+ 242.06207 151.9
[M]- 242.06317 151.9
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