CID 40153

Phthalyltetrathioacetic acid

Structural Information

Molecular Formula
C16H18O8S4
SMILES
C1=CC=C(C(=C1)C(SCC(=O)O)SCC(=O)O)C(SCC(=O)O)SCC(=O)O
InChI
InChI=1S/C16H18O8S4/c17-11(18)5-25-15(26-6-12(19)20)9-3-1-2-4-10(9)16(27-7-13(21)22)28-8-14(23)24/h1-4,15-16H,5-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKey
VGQNYXDTZUDPEI-UHFFFAOYSA-N
Compound name
2-[[2-[bis(carboxymethylsulfanyl)methyl]phenyl]-(carboxymethylsulfanyl)methyl]sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

328
Patents

465.98846 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.99574 196.4
[M+Na]+ 488.97768 193.9
[M-H]- 464.98118 188.9
[M+NH4]+ 484.02228 199.3
[M+K]+ 504.95162 184.9
[M+H-H2O]+ 448.98572 189.0
[M+HCOO]- 510.98666 185.7
[M+CH3COO]- 525.00231 220.3
[M+Na-2H]- 486.96313 192.9
[M]+ 465.98791 195.9
[M]- 465.98901 195.9
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