CID 3064593

N-(hexahydro-1-methyl-2h-azepin-2-ylidene)-l-cysteine

Structural Information

Molecular Formula
C10H18N2O2S
SMILES
CN1CCCCCC1=N[C@@H](CS)C(=O)O
InChI
InChI=1S/C10H18N2O2S/c1-12-6-4-2-3-5-9(12)11-8(7-15)10(13)14/h8,15H,2-7H2,1H3,(H,13,14)/t8-/m0/s1
InChIKey
YWCBQQIRMJYFHS-QMMMGPOBSA-N
Compound name
(2R)-2-[(1-methylazepan-2-ylidene)amino]-3-sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.1089 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.11618 148.9
[M+Na]+ 253.09812 150.4
[M-H]- 229.10162 151.1
[M+NH4]+ 248.14272 164.0
[M+K]+ 269.07206 153.9
[M+H-H2O]+ 213.10616 141.6
[M+HCOO]- 275.10710 161.2
[M+CH3COO]- 289.12275 192.4
[M+Na-2H]- 251.08357 147.6
[M]+ 230.10835 143.9
[M]- 230.10945 143.9
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.