CID 3078638

122033-01-6

Structural Information

Molecular Formula
C14H10N4S
SMILES
C1=CC=C2C(=C1)C3=NN=CN3C4=C(S2)C=CC(=C4)N
InChI
InChI=1S/C14H10N4S/c15-9-5-6-13-11(7-9)18-8-16-17-14(18)10-3-1-2-4-12(10)19-13/h1-8H,15H2
InChIKey
CODICMXJADBLMH-UHFFFAOYSA-N
Compound name
13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-17-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.06262 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.06990 158.4
[M+Na]+ 289.05184 169.6
[M-H]- 265.05534 163.0
[M+NH4]+ 284.09644 175.6
[M+K]+ 305.02578 167.0
[M+H-H2O]+ 249.05988 151.3
[M+HCOO]- 311.06082 173.2
[M+CH3COO]- 325.07647 170.1
[M+Na-2H]- 287.03729 164.5
[M]+ 266.06207 158.1
[M]- 266.06317 158.1
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.