CID 367303

60067-40-5

Structural Information

Molecular Formula
C11H7N3S
SMILES
C1=CC=C2C(=C1)C3=C(N2)N4C=CSC4=N3
InChI
InChI=1S/C11H7N3S/c1-2-4-8-7(3-1)9-10(12-8)14-5-6-15-11(14)13-9/h1-6,12H
InChIKey
CFHZNSBPDDMPQF-UHFFFAOYSA-N
Compound name
13-thia-8,10,15-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11,14-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

213.03607 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.04335 141.6
[M+Na]+ 236.02529 158.3
[M-H]- 212.02879 146.5
[M+NH4]+ 231.06989 166.1
[M+K]+ 251.99923 153.3
[M+H-H2O]+ 196.03333 137.3
[M+HCOO]- 258.03427 162.3
[M+CH3COO]- 272.04992 157.3
[M+Na-2H]- 234.01074 146.7
[M]+ 213.03552 149.6
[M]- 213.03662 149.6
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

patents stripe