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

789
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 146.7
[M+Na]+ 228.07772 150.4
[M-H]- 204.08122 145.5
[M+NH4]+ 223.12232 164.2
[M+K]+ 244.05166 148.9
[M+H-H2O]+ 188.08576 139.9
[M+HCOO]- 250.08670 163.8
[M+CH3COO]- 264.10235 191.1
[M+Na-2H]- 226.06317 145.2
[M]+ 205.08795 145.0
[M]- 205.08905 145.0
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.