CID 392242

Nsc692378

Structural Information

Molecular Formula
C11H7N5S
SMILES
C1=CC=C2C(=C1)N=C3N2C4=NC=NC(=C4S3)N
InChI
InChI=1S/C11H7N5S/c12-9-8-10(14-5-13-9)16-7-4-2-1-3-6(7)15-11(16)17-8/h1-5H,(H2,12,13,14)
InChIKey
OJXSBPHOWSWSAT-UHFFFAOYSA-N
Compound name
8-thia-1,3,5,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaen-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

241.04222 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.04950 147.1
[M+Na]+ 264.03144 163.1
[M-H]- 240.03494 150.7
[M+NH4]+ 259.07604 167.3
[M+K]+ 280.00538 157.3
[M+H-H2O]+ 224.03948 140.8
[M+HCOO]- 286.04042 165.8
[M+CH3COO]- 300.05607 161.3
[M+Na-2H]- 262.01689 154.0
[M]+ 241.04167 153.5
[M]- 241.04277 153.5
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.