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 150.1
[M+Na]+ 303.98617 157.4
[M-H]- 279.98967 148.7
[M+NH4]+ 299.03077 164.8
[M+K]+ 319.96011 149.7
[M+H-H2O]+ 263.99421 146.3
[M+HCOO]- 325.99515 163.8
[M+CH3COO]- 340.01080 187.5
[M+Na-2H]- 301.97162 153.3
[M]+ 280.99640 146.7
[M]- 280.99750 146.7
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