CID 5275455

Schembl11064945

Structural Information

Molecular Formula
C21H25Cl2N3S
SMILES
C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCCl
InChI
InChI=1S/C21H25Cl2N3S/c22-8-11-25-14-12-24(13-15-25)9-3-10-26-18-4-1-2-5-20(18)27-21-7-6-17(23)16-19(21)26/h1-2,4-7,16H,3,8-15H2
InChIKey
RGRSHWKYROZRSC-UHFFFAOYSA-N
Compound name
2-chloro-10-[3-[4-(2-chloroethyl)piperazin-1-yl]propyl]phenothiazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

421.11462 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.12190 194.3
[M+Na]+ 444.10384 201.2
[M-H]- 420.10734 195.8
[M+NH4]+ 439.14844 204.2
[M+K]+ 460.07778 192.4
[M+H-H2O]+ 404.11188 184.2
[M+HCOO]- 466.11282 191.6
[M+CH3COO]- 480.12847 200.7
[M+Na-2H]- 442.08929 194.3
[M]+ 421.11407 195.9
[M]- 421.11517 195.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe