CID 3074232

Monosodium salt of n-(3-(4-bromophenyl)adamant-1-ylmethyl)acetamidinothiophosphoric acid

Structural Information

Molecular Formula
C19H26BrN2O3PS
SMILES
C1C2CC3(CC1CC(C2)(C3)C4=CC=C(C=C4)Br)CN=C(CSP(=O)(O)O)N
InChI
InChI=1S/C19H26BrN2O3PS/c20-16-3-1-15(2-4-16)19-8-13-5-14(9-19)7-18(6-13,11-19)12-22-17(21)10-27-26(23,24)25/h1-4,13-14H,5-12H2,(H2,21,22)(H2,23,24,25)
InChIKey
HWPAAWYMSRPIPH-UHFFFAOYSA-N
Compound name
[2-amino-2-[[3-(4-bromophenyl)-1-adamantyl]methylimino]ethyl]sulfanylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.0585 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.06578 196.7
[M+Na]+ 495.04772 198.7
[M-H]- 471.05122 192.6
[M+NH4]+ 490.09232 215.7
[M+K]+ 511.02166 188.6
[M+H-H2O]+ 455.05576 194.0
[M+HCOO]- 517.05670 199.5
[M+CH3COO]- 531.07235 233.5
[M+Na-2H]- 493.03317 205.2
[M]+ 472.05795 215.8
[M]- 472.05905 215.8
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.