CID 3064590

Brn 5526037

Structural Information

Molecular Formula
C10H18N2O2S
SMILES
CC(C)([C@@H](C(=O)O)N=C1CCCN1C)S
InChI
InChI=1S/C10H18N2O2S/c1-10(2,15)8(9(13)14)11-7-5-4-6-12(7)3/h8,15H,4-6H2,1-3H3,(H,13,14)/t8-/m1/s1
InChIKey
IZXUNIXXQYSAGV-MRVPVSSYSA-N
Compound name
(2R)-3-methyl-2-[(1-methylpyrrolidin-2-ylidene)amino]-3-sulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.1089 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.11618 154.4
[M+Na]+ 253.09812 159.8
[M-H]- 229.10162 156.4
[M+NH4]+ 248.14272 173.1
[M+K]+ 269.07206 158.6
[M+H-H2O]+ 213.10616 148.6
[M+HCOO]- 275.10710 168.1
[M+CH3COO]- 289.12275 191.1
[M+Na-2H]- 251.08357 153.1
[M]+ 230.10835 154.6
[M]- 230.10945 154.6
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

No patent data available for this compound.