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 152.9
[M+Na]+ 288.00812 165.4
[M-H]- 264.01162 151.8
[M+NH4]+ 283.05272 167.2
[M+K]+ 303.98206 157.6
[M+H-H2O]+ 248.01616 145.9
[M+HCOO]- 310.01710 159.4
[M+CH3COO]- 324.03275 163.6
[M+Na-2H]- 285.99357 159.2
[M]+ 265.01835 153.9
[M]- 265.01945 153.9
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.