CID 2761429

3,5-difluorobenzyl mercaptan

Structural Information

Molecular Formula
C7H6F2S
SMILES
C1=C(C=C(C=C1F)F)CS
InChI
InChI=1S/C7H6F2S/c8-6-1-5(4-10)2-7(9)3-6/h1-3,10H,4H2
InChIKey
JXFKXTFQKJLIHC-UHFFFAOYSA-N
Compound name
(3,5-difluorophenyl)methanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

72
Patents

160.01582 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.023096 123.7
[M+Na]+ 183.005038 134.1
[M-H]- 159.008544 125.7
[M+NH4]+ 178.049643 145.7
[M+K]+ 198.978978 131.0
[M+H-H2O]+ 143.013080 117.0
[M+HCOO]- 205.014021 141.4
[M+CH3COO]- 219.029671 177.0
[M+Na-2H]- 180.990486 127.1
[M]+ 160.01527142 123.6
[M]- 160.01636858 123.6
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