CID 380304

1,3,8-triazaspiro(4.5)decan-4-one, 8-(2-benzothiazolylmethyl)-3-methyl-1-phenyl-

Structural Information

Molecular Formula
C22H24N4OS
SMILES
CN1CN(C2(C1=O)CCN(CC2)CC3=NC4=CC=CC=C4S3)C5=CC=CC=C5
InChI
InChI=1S/C22H24N4OS/c1-24-16-26(17-7-3-2-4-8-17)22(21(24)27)11-13-25(14-12-22)15-20-23-18-9-5-6-10-19(18)28-20/h2-10H,11-16H2,1H3
InChIKey
KSCWQKPVPYSSJQ-UHFFFAOYSA-N
Compound name
8-(1,3-benzothiazol-2-ylmethyl)-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.16708 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.17436 194.4
[M+Na]+ 415.15630 203.9
[M-H]- 391.15980 202.4
[M+NH4]+ 410.20090 207.8
[M+K]+ 431.13024 196.7
[M+H-H2O]+ 375.16434 184.1
[M+HCOO]- 437.16528 205.3
[M+CH3COO]- 451.18093 203.5
[M+Na-2H]- 413.14175 191.6
[M]+ 392.16653 194.1
[M]- 392.16763 194.1
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

No patent data available for this compound.