CID 45143

Acetic acid, isonicotinamido guanylmercapto-

Structural Information

Molecular Formula
C9H10N4O3S
SMILES
C1=CN=CC=C1C(=O)NC(C(=O)O)SC(=N)N
InChI
InChI=1S/C9H10N4O3S/c10-9(11)17-7(8(15)16)13-6(14)5-1-3-12-4-2-5/h1-4,7H,(H3,10,11)(H,13,14)(H,15,16)
InChIKey
SLVONSPDRRWWSF-UHFFFAOYSA-N
Compound name
2-carbamimidoylsulfanyl-2-(pyridine-4-carbonylamino)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.04736 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.05464 154.0
[M+Na]+ 277.03658 157.8
[M-H]- 253.04008 154.1
[M+NH4]+ 272.08118 167.3
[M+K]+ 293.01052 155.1
[M+H-H2O]+ 237.04462 146.2
[M+HCOO]- 299.04556 169.8
[M+CH3COO]- 313.06121 196.0
[M+Na-2H]- 275.02203 154.8
[M]+ 254.04681 150.8
[M]- 254.04791 150.8
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.