CID 15682838

(r)-(-)-dbd-apy [=(r)-(-)-4-(n,n-dimethylaminosulfonyl)-7-(3-aminopyrrolidin-1-yl)-2,1,3-benzoxadiazole] [hplc labeling reagent for e.e. determination]

Structural Information

Molecular Formula
C12H17N5O3S
SMILES
CN(C)S(=O)(=O)C1=CC=C(C2=NON=C12)N3CC[C@H](C3)N
InChI
InChI=1S/C12H17N5O3S/c1-16(2)21(18,19)10-4-3-9(11-12(10)15-20-14-11)17-6-5-8(13)7-17/h3-4,8H,5-7,13H2,1-2H3/t8-/m1/s1
InChIKey
SZJGHUNJZRXXCA-MRVPVSSYSA-N
Compound name
7-[(3R)-3-aminopyrrolidin-1-yl]-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

311.10522 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.11250 168.9
[M+Na]+ 334.09444 178.8
[M-H]- 310.09794 175.8
[M+NH4]+ 329.13904 183.7
[M+K]+ 350.06838 177.4
[M+H-H2O]+ 294.10248 162.1
[M+HCOO]- 356.10342 185.6
[M+CH3COO]- 370.11907 207.5
[M+Na-2H]- 332.07989 171.2
[M]+ 311.10467 173.5
[M]- 311.10577 173.5
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

patents stripe