CID 13852966

107880-74-0

Structural Information

Molecular Formula
C8H12N4O2S2
SMILES
C1=C(N=C(S1)N=C(N)N)CSCCC(=O)O
InChI
InChI=1S/C8H12N4O2S2/c9-7(10)12-8-11-5(4-16-8)3-15-2-1-6(13)14/h4H,1-3H2,(H,13,14)(H4,9,10,11,12)
InChIKey
JEGZXDCDUSGFSB-UHFFFAOYSA-N
Compound name
3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

260.04016 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.04744 153.6
[M+Na]+ 283.02938 159.5
[M-H]- 259.03288 154.4
[M+NH4]+ 278.07398 169.6
[M+K]+ 299.00332 154.9
[M+H-H2O]+ 243.03742 146.0
[M+HCOO]- 305.03836 166.8
[M+CH3COO]- 319.05401 197.7
[M+Na-2H]- 281.01483 152.0
[M]+ 260.03961 153.4
[M]- 260.04071 153.4
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