CID 409528

Nsc 22035

Structural Information

Molecular Formula
C11H18N2O6S2
SMILES
CC(CC1=CC=CC=C1)NN(CS(=O)(=O)O)CS(=O)(=O)O
InChI
InChI=1S/C11H18N2O6S2/c1-10(7-11-5-3-2-4-6-11)12-13(8-20(14,15)16)9-21(17,18)19/h2-6,10,12H,7-9H2,1H3,(H,14,15,16)(H,17,18,19)
InChIKey
MYWFEIUSQKFJPJ-UHFFFAOYSA-N
Compound name
[(1-phenylpropan-2-ylamino)-(sulfomethyl)amino]methanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.06064 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.06792 172.1
[M+Na]+ 361.04986 175.5
[M-H]- 337.05336 172.7
[M+NH4]+ 356.09446 183.6
[M+K]+ 377.02380 171.9
[M+H-H2O]+ 321.05790 164.8
[M+HCOO]- 383.05884 181.9
[M+CH3COO]- 397.07449 205.1
[M+Na-2H]- 359.03531 176.0
[M]+ 338.06009 175.0
[M]- 338.06119 175.0
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

No patent data available for this compound.