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

3
Patents

280.99695 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.004226 150.1
[M+Na]+ 303.986168 157.4
[M-H]- 279.989674 148.7
[M+NH4]+ 299.030773 164.8
[M+K]+ 319.960108 149.7
[M+H-H2O]+ 263.994210 146.3
[M+HCOO]- 325.995151 163.8
[M+CH3COO]- 340.010801 187.5
[M+Na-2H]- 301.971616 153.3
[M]+ 280.99640142 146.7
[M]- 280.99749858 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