CID 447834

P-(2'-iodo-5'-thenoyl)hydrotropic acid

Structural Information

Molecular Formula
C14H11IO3S
SMILES
C[C@@H](C1=CC=C(C=C1)C(=O)C2=CC=C(S2)I)C(=O)O
InChI
InChI=1S/C14H11IO3S/c1-8(14(17)18)9-2-4-10(5-3-9)13(16)11-6-7-12(15)19-11/h2-8H,1H3,(H,17,18)/t8-/m0/s1
InChIKey
UIZPHGUBGPJBAR-QMMMGPOBSA-N
Compound name
(2S)-2-[4-(5-iodothiophene-2-carbonyl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

19
Patents

385.94736 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.95464 174.0
[M+Na]+ 408.93658 174.1
[M-H]- 384.94008 172.6
[M+NH4]+ 403.98118 186.4
[M+K]+ 424.91052 176.4
[M+H-H2O]+ 368.94462 164.2
[M+HCOO]- 430.94556 185.2
[M+CH3COO]- 444.96121 202.9
[M+Na-2H]- 406.92203 159.4
[M]+ 385.94681 173.4
[M]- 385.94791 173.4
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