CID 435294

Nsc367153

Structural Information

Molecular Formula
C20H28N3O3S
SMILES
CC1=C(C2=CC=CC=C2C3=C1SC(=[N+]3C)NCCCN(CCO)CCO)O
InChI
InChI=1S/C20H27N3O3S/c1-14-18(26)16-7-4-3-6-15(16)17-19(14)27-20(22(17)2)21-8-5-9-23(10-12-24)11-13-25/h3-4,6-7,24-26H,5,8-13H2,1-2H3/p+1
InChIKey
SLWNJFFZSDVMDO-UHFFFAOYSA-O
Compound name
2-[3-[bis(2-hydroxyethyl)amino]propylamino]-1,4-dimethylbenzo[e][1,3]benzothiazol-1-ium-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

390.18515 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.19243 189.0
[M+Na]+ 413.17437 195.7
[M-H]- 389.17787 190.9
[M+NH4]+ 408.21897 202.0
[M+K]+ 429.14831 184.4
[M+H-H2O]+ 373.18241 184.7
[M+HCOO]- 435.18335 203.4
[M+CH3COO]- 449.19900 216.3
[M+Na-2H]- 411.15982 193.1
[M]+ 390.18460 194.5
[M]- 390.18570 194.5
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