CID 460835

Schembl4903231

Structural Information

Molecular Formula
C9H7N5S
SMILES
CNC1=NN=NC2=C1SC3=C2C=CC=N3
InChI
InChI=1S/C9H7N5S/c1-10-8-7-6(12-14-13-8)5-3-2-4-11-9(5)15-7/h2-4H,1H3,(H,10,12,13)
InChIKey
JCLLFMSIFCIQND-UHFFFAOYSA-N
Compound name
N-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

217.04222 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.04950 141.2
[M+Na]+ 240.03144 154.6
[M-H]- 216.03494 142.9
[M+NH4]+ 235.07604 159.3
[M+K]+ 256.00538 149.6
[M+H-H2O]+ 200.03948 133.7
[M+HCOO]- 262.04042 158.8
[M+CH3COO]- 276.05607 154.6
[M+Na-2H]- 238.01689 150.0
[M]+ 217.04167 145.8
[M]- 217.04277 145.8
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