CID 499441

Nsc677397

Structural Information

Molecular Formula
C28H31N3OS
SMILES
CN1CCN(CC1)CCCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(=O)C5=CC=CC=C5
InChI
InChI=1S/C28H31N3OS/c1-29-17-19-30(20-18-29)15-7-8-16-31-24-11-5-6-12-26(24)33-27-14-13-23(21-25(27)31)28(32)22-9-3-2-4-10-22/h2-6,9-14,21H,7-8,15-20H2,1H3
InChIKey
YVRLVNJCHMOEHI-UHFFFAOYSA-N
Compound name
[10-[4-(4-methylpiperazin-1-yl)butyl]phenothiazin-2-yl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

457.21878 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.22606 211.3
[M+Na]+ 480.20800 215.1
[M-H]- 456.21150 215.9
[M+NH4]+ 475.25260 217.1
[M+K]+ 496.18194 206.3
[M+H-H2O]+ 440.21604 198.4
[M+HCOO]- 502.21698 216.2
[M+CH3COO]- 516.23263 216.3
[M+Na-2H]- 478.19345 210.6
[M]+ 457.21823 209.1
[M]- 457.21933 209.1
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