CID 1044047

87245-48-5

Structural Information

Molecular Formula
C19H18ClN5S
SMILES
CN1CCN(CC1)C2=NN=C3N2C4=C(C=CC(=C4)Cl)SC5=CC=CC=C53
InChI
InChI=1S/C19H18ClN5S/c1-23-8-10-24(11-9-23)19-22-21-18-14-4-2-3-5-16(14)26-17-7-6-13(20)12-15(17)25(18)19/h2-7,12H,8-11H2,1H3
InChIKey
BDJFBVMOWCOZNU-UHFFFAOYSA-N
Compound name
17-chloro-3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-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 189.7
[M+Na]+ 406.08636 201.1
[M-H]- 382.08986 193.6
[M+NH4]+ 401.13096 200.8
[M+K]+ 422.06030 196.2
[M+H-H2O]+ 366.09440 178.3
[M+HCOO]- 428.09534 192.8
[M+CH3COO]- 442.11099 197.9
[M+Na-2H]- 404.07181 190.3
[M]+ 383.09659 189.1
[M]- 383.09769 189.1
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