CID 487232

[[(1s)-1-[(z)-methyliminomethyl]-3-methylsulfanyl-propyl]amino] pyridine-3-carboxylate

Structural Information

Molecular Formula
C12H17N3O2S
SMILES
CN=C[C@H](CCSC)NOC(=O)C1=CN=CC=C1
InChI
InChI=1S/C12H17N3O2S/c1-13-9-11(5-7-18-2)15-17-12(16)10-4-3-6-14-8-10/h3-4,6,8-9,11,15H,5,7H2,1-2H3/t11-/m0/s1
InChIKey
JKKCDRKAWAKQIF-NSHDSACASA-N
Compound name
[[(2S)-1-methylimino-4-methylsulfanylbutan-2-yl]amino] pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.10416 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.11144 160.9
[M+Na]+ 290.09338 165.8
[M-H]- 266.09688 163.9
[M+NH4]+ 285.13798 176.3
[M+K]+ 306.06732 163.4
[M+H-H2O]+ 250.10142 152.4
[M+HCOO]- 312.10236 180.1
[M+CH3COO]- 326.11801 201.7
[M+Na-2H]- 288.07883 163.5
[M]+ 267.10361 164.8
[M]- 267.10471 164.8
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.