CID 16212221

Propachlor esa

Structural Information

Molecular Formula
C11H15NO4S
SMILES
CC(C)N(C1=CC=CC=C1)C(=O)CS(=O)(=O)O
InChI
InChI=1S/C11H15NO4S/c1-9(2)12(10-6-4-3-5-7-10)11(13)8-17(14,15)16/h3-7,9H,8H2,1-2H3,(H,14,15,16)
InChIKey
BFSZJLBDHMMCAH-UHFFFAOYSA-N
Compound name
2-oxo-2-(N-propan-2-ylanilino)ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

0
Patents

257.07217 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.07945 155.3
[M+Na]+ 280.06139 160.9
[M-H]- 256.06489 158.8
[M+NH4]+ 275.10599 171.8
[M+K]+ 296.03533 159.6
[M+H-H2O]+ 240.06943 148.9
[M+HCOO]- 302.07037 171.6
[M+CH3COO]- 316.08602 193.9
[M+Na-2H]- 278.04684 157.3
[M]+ 257.07162 158.4
[M]- 257.07272 158.4
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

No patent data available for this compound.