CID 73008

Nsc 194987

Structural Information

Molecular Formula
C10H8ClN5S
SMILES
CC1=NC2=C(C=C1)SC3=C(N2)N=C(N=C3Cl)N
InChI
InChI=1S/C10H8ClN5S/c1-4-2-3-5-8(13-4)15-9-6(17-5)7(11)14-10(12)16-9/h2-3H,1H3,(H3,12,13,14,15,16)
InChIKey
FAOJZLLGGFDDAA-UHFFFAOYSA-N
Compound name
7-chloro-13-methyl-9-thia-2,4,6,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.0189 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.02618 154.3
[M+Na]+ 288.00812 170.0
[M+NH4]+ 283.05272 163.1
[M+K]+ 303.98206 160.4
[M-H]- 264.01162 156.5
[M+Na-2H]- 285.99357 160.1
[M]+ 265.01835 158.0
[M]- 265.01945 158.0
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.