CID 1044042

87213-41-0

Structural Information

Molecular Formula
C19H18ClN5S
SMILES
CN1CCN(CC1)C2=NN=C3N2C4=CC=CC=C4SC5=C3C=C(C=C5)Cl
InChI
InChI=1S/C19H18ClN5S/c1-23-8-10-24(11-9-23)19-22-21-18-14-12-13(20)6-7-16(14)26-17-5-3-2-4-15(17)25(18)19/h2-7,12H,8-11H2,1H3
InChIKey
YSKZUGAINIVDLA-UHFFFAOYSA-N
Compound name
9-chloro-3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.09714 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.10442 189.3
[M+Na]+ 406.08636 203.9
[M+NH4]+ 401.13096 197.6
[M+K]+ 422.06030 195.5
[M-H]- 382.08986 192.9
[M+Na-2H]- 404.07181 194.4
[M]+ 383.09659 193.3
[M]- 383.09769 193.3
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

patents stripe