CID 201676

6532-98-5

Structural Information

Molecular Formula
C25H31ClN2S
SMILES
C1CCC2(CC1)CCN(CC2)CCCN3C4=CC=CC=C4SC5=C3C=C(C=C5)Cl
InChI
InChI=1S/C25H31ClN2S/c26-20-9-10-24-22(19-20)28(21-7-2-3-8-23(21)29-24)16-6-15-27-17-13-25(14-18-27)11-4-1-5-12-25/h2-3,7-10,19H,1,4-6,11-18H2
InChIKey
VDPALYLOAOSQFG-UHFFFAOYSA-N
Compound name
10-[3-(3-azaspiro[5.5]undecan-3-yl)propyl]-2-chlorophenothiazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.18964 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.19692 200.0
[M+Na]+ 449.17886 204.0
[M-H]- 425.18236 204.2
[M+NH4]+ 444.22346 211.9
[M+K]+ 465.15280 195.3
[M+H-H2O]+ 409.18690 188.2
[M+HCOO]- 471.18784 199.4
[M+CH3COO]- 485.20349 205.6
[M+Na-2H]- 447.16431 200.3
[M]+ 426.18909 195.1
[M]- 426.19019 195.1
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.