CID 22065535

135865-74-6

Structural Information

Molecular Formula
C4H11O3PS
SMILES
C(CCS)CP(=O)(O)O
InChI
InChI=1S/C4H11O3PS/c5-8(6,7)3-1-2-4-9/h9H,1-4H2,(H2,5,6,7)
InChIKey
YBWDPGQMQBYMJP-UHFFFAOYSA-N
Compound name
4-sulfanylbutylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

170.01665 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.02393 135.1
[M+Na]+ 193.00587 142.1
[M-H]- 169.00937 131.7
[M+NH4]+ 188.05047 155.2
[M+K]+ 208.97981 140.3
[M+H-H2O]+ 153.01391 128.6
[M+HCOO]- 215.01485 155.9
[M+CH3COO]- 229.03050 172.0
[M+Na-2H]- 190.99132 135.9
[M]+ 170.01610 138.2
[M]- 170.01720 138.2
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

patents stripe