CID 172432756

(4-(5h-benzo[4,5]thieno[3,2-c]carbazol-5-yl)butyl)phosphonic acid

Structural Information

Molecular Formula
C22H20NO3PS
SMILES
C1=CC=C2C(=C1)C3=C(N2CCCCP(=O)(O)O)C=CC4=C3SC5=CC=CC=C45
InChI
InChI=1S/C22H20NO3PS/c24-27(25,26)14-6-5-13-23-18-9-3-1-8-17(18)21-19(23)12-11-16-15-7-2-4-10-20(15)28-22(16)21/h1-4,7-12H,5-6,13-14H2,(H2,24,25,26)
InChIKey
GWVIKEMHTAMGEQ-UHFFFAOYSA-N
Compound name
4-([1]benzothiolo[3,2-c]carbazol-5-yl)butylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.09015 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.09743 195.7
[M+Na]+ 432.07937 207.1
[M-H]- 408.08287 199.8
[M+NH4]+ 427.12397 212.9
[M+K]+ 448.05331 200.7
[M+H-H2O]+ 392.08741 188.0
[M+HCOO]- 454.08835 215.7
[M+CH3COO]- 468.10400 206.2
[M+Na-2H]- 430.06482 197.5
[M]+ 409.08960 205.2
[M]- 409.09070 205.2
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

No patent data available for this compound.