CID 3079916

126684-59-1

Structural Information

Molecular Formula
C20H19ClN2S
SMILES
C1CCC2=C(C1)C3=C(S2)N4C=CC=C4C(NC3)C5=CC(=CC=C5)Cl
InChI
InChI=1S/C20H19ClN2S/c21-14-6-3-5-13(11-14)19-17-8-4-10-23(17)20-16(12-22-19)15-7-1-2-9-18(15)24-20/h3-6,8,10-11,19,22H,1-2,7,9,12H2
InChIKey
ACMUPPDDQFBFEE-UHFFFAOYSA-N
Compound name
7-(3-chlorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.09573 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.10301 185.1
[M+Na]+ 377.08495 195.7
[M-H]- 353.08845 192.3
[M+NH4]+ 372.12955 202.6
[M+K]+ 393.05889 190.0
[M+H-H2O]+ 337.09299 179.0
[M+HCOO]- 399.09393 192.7
[M+CH3COO]- 413.10958 195.1
[M+Na-2H]- 375.07040 183.8
[M]+ 354.09518 184.3
[M]- 354.09628 184.3
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.