CID 16637062

95454-17-4

Structural Information

Molecular Formula
C10H15N3O3S
SMILES
CC(C)CC1=NN=C(S1)NC(=O)CCC(=O)O
InChI
InChI=1S/C10H15N3O3S/c1-6(2)5-8-12-13-10(17-8)11-7(14)3-4-9(15)16/h6H,3-5H2,1-2H3,(H,15,16)(H,11,13,14)
InChIKey
KAJRYTMYEDXNHU-UHFFFAOYSA-N
Compound name
4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.0834 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.09068 158.2
[M+Na]+ 280.07262 164.4
[M-H]- 256.07612 158.0
[M+NH4]+ 275.11722 173.6
[M+K]+ 296.04656 162.2
[M+H-H2O]+ 240.08066 150.9
[M+HCOO]- 302.08160 172.8
[M+CH3COO]- 316.09725 193.3
[M+Na-2H]- 278.05807 156.4
[M]+ 257.08285 161.1
[M]- 257.08395 161.1
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.