CID 456251

Chembl104770

Structural Information

Molecular Formula
C16H24N4S
SMILES
C1CCCCCC2=C(CCCC1)C3=C(N=C(N=C3S2)N)N
InChI
InChI=1S/C16H24N4S/c17-14-13-11-9-7-5-3-1-2-4-6-8-10-12(11)21-15(13)20-16(18)19-14/h1-10H2,(H4,17,18,19,20)
InChIKey
JAGIFIWFCDRBDB-UHFFFAOYSA-N
Compound name
19-thia-15,17-diazatricyclo[10.7.0.013,18]nonadeca-1(12),13,15,17-tetraene-14,16-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

304.17218 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.17946 164.1
[M+Na]+ 327.16140 170.9
[M-H]- 303.16490 163.8
[M+NH4]+ 322.20600 177.6
[M+K]+ 343.13534 166.3
[M+H-H2O]+ 287.16944 160.1
[M+HCOO]- 349.17038 176.2
[M+CH3COO]- 363.18603 172.9
[M+Na-2H]- 325.14685 164.8
[M]+ 304.17163 157.0
[M]- 304.17273 157.0
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.