CID 3064594

Brn 5535310

Structural Information

Molecular Formula
C12H22N2O2S
SMILES
CC(C)([C@@H](C(=O)O)N=C1CCCCCN1C)S
InChI
InChI=1S/C12H22N2O2S/c1-12(2,17)10(11(15)16)13-9-7-5-4-6-8-14(9)3/h10,17H,4-8H2,1-3H3,(H,15,16)/t10-/m1/s1
InChIKey
NEQHFYKZGNVBDG-SNVBAGLBSA-N
Compound name
(2R)-3-methyl-2-[(1-methylazepan-2-ylidene)amino]-3-sulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.1402 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.14748 156.6
[M+Na]+ 281.12942 157.8
[M-H]- 257.13292 158.8
[M+NH4]+ 276.17402 170.8
[M+K]+ 297.10336 161.3
[M+H-H2O]+ 241.13746 149.7
[M+HCOO]- 303.13840 167.0
[M+CH3COO]- 317.15405 198.4
[M+Na-2H]- 279.11487 155.5
[M]+ 258.13965 152.0
[M]- 258.14075 152.0
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.