CID 3079247

Brn 4211935

Structural Information

Molecular Formula
C13H17N5O7S
SMILES
C(CC(=O)NN)C1=NN=C(S1)NC(=O)CCC(=O)C(CC(=O)O)C(=O)O
InChI
InChI=1S/C13H17N5O7S/c14-16-9(21)3-4-10-17-18-13(26-10)15-8(20)2-1-7(19)6(12(24)25)5-11(22)23/h6H,1-5,14H2,(H,16,21)(H,22,23)(H,24,25)(H,15,18,20)
InChIKey
XAFPTTIDUJVTNX-UHFFFAOYSA-N
Compound name
2-[4-[[5-(3-hydrazinyl-3-oxopropyl)-1,3,4-thiadiazol-2-yl]amino]-4-oxobutanoyl]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.08487 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.09215 183.8
[M+Na]+ 410.07409 184.7
[M-H]- 386.07759 181.2
[M+NH4]+ 405.11869 190.9
[M+K]+ 426.04803 183.8
[M+H-H2O]+ 370.08213 175.2
[M+HCOO]- 432.08307 195.6
[M+CH3COO]- 446.09872 219.3
[M+Na-2H]- 408.05954 179.3
[M]+ 387.08432 184.7
[M]- 387.08542 184.7
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.