CID 3062522

Brn 1188338

Structural Information

Molecular Formula
C31H31N3OS
SMILES
C1=CC=C(C=C1)CN(CCNCCC(=O)N2C3=CC=CC=C3SC4=CC=CC=C42)CC5=CC=CC=C5
InChI
InChI=1S/C31H31N3OS/c35-31(34-27-15-7-9-17-29(27)36-30-18-10-8-16-28(30)34)19-20-32-21-22-33(23-25-11-3-1-4-12-25)24-26-13-5-2-6-14-26/h1-18,32H,19-24H2
InChIKey
STMLCNVNMQUUMK-UHFFFAOYSA-N
Compound name
3-[2-(dibenzylamino)ethylamino]-1-phenothiazin-10-ylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

493.21878 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.22606 215.9
[M+Na]+ 516.20800 218.0
[M-H]- 492.21150 224.2
[M+NH4]+ 511.25260 222.5
[M+K]+ 532.18194 210.1
[M+H-H2O]+ 476.21604 203.4
[M+HCOO]- 538.21698 229.1
[M+CH3COO]- 552.23263 221.6
[M+Na-2H]- 514.19345 219.6
[M]+ 493.21823 216.9
[M]- 493.21933 216.9
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.