CID 107968

S-methyl-l-thiocitrulline

Structural Information

Molecular Formula
C7H15N3O2S
SMILES
CSC(=NCCC[C@@H](C(=O)O)N)N
InChI
InChI=1S/C7H15N3O2S/c1-13-7(9)10-4-2-3-5(8)6(11)12/h5H,2-4,8H2,1H3,(H2,9,10)(H,11,12)/t5-/m0/s1
InChIKey
NGVMVBQRKZPFLB-YFKPBYRVSA-N
Compound name
(2S)-2-amino-5-[[amino(methylsulfanyl)methylidene]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

154
References

941
Patents

205.0885 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.09578 146.8
[M+Na]+ 228.07772 150.9
[M+NH4]+ 223.12232 152.2
[M+K]+ 244.05166 146.9
[M-H]- 204.08122 145.4
[M+Na-2H]- 226.06317 146.7
[M]+ 205.08795 146.7
[M]- 205.08905 146.7
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