CID 6338382

Nsc674191

Structural Information

Molecular Formula
C14H17BN2O4S
SMILES
[B]C(=O)NC(CC(C)C)C(=O)NC1C(C(=O)C2=C1C=CS2)O
InChI
InChI=1S/C14H17BN2O4S/c1-6(2)5-8(16-14(15)21)13(20)17-9-7-3-4-22-12(7)11(19)10(9)18/h3-4,6,8-10,18H,5H2,1-2H3,(H,16,21)(H,17,20)
InChIKey
CAWMFZFMGZYNIS-UHFFFAOYSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.10022 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.10750 175.8
[M+Na]+ 343.08944 180.4
[M-H]- 319.09294 178.9
[M+NH4]+ 338.13404 193.8
[M+K]+ 359.06338 178.4
[M+H-H2O]+ 303.09748 170.9
[M+HCOO]- 365.09842 190.6
[M+CH3COO]- 379.11407 209.6
[M+Na-2H]- 341.07489 171.0
[M]+ 320.09967 178.1
[M]- 320.10077 178.1
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.