CID 699514

728-56-3

Structural Information

Molecular Formula
C9H6F3NO4S
SMILES
C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])SCC(=O)O
InChI
InChI=1S/C9H6F3NO4S/c10-9(11,12)5-1-2-7(18-4-8(14)15)6(3-5)13(16)17/h1-3H,4H2,(H,14,15)
InChIKey
UKWVKDJZWQVZEH-UHFFFAOYSA-N
Compound name
2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

280.99695 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.00423 149.9
[M+Na]+ 303.98617 157.7
[M+NH4]+ 299.03077 154.1
[M+K]+ 319.96011 155.5
[M-H]- 279.98967 146.5
[M+Na-2H]- 301.97162 152.1
[M]+ 280.99640 149.9
[M]- 280.99750 149.9
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

patents stripe