CID 932758

560995-24-6

Structural Information

Molecular Formula
C10H16N4O2S
SMILES
C1CCC(CC1)C2=NN=C(N2N)SCC(=O)O
InChI
InChI=1S/C10H16N4O2S/c11-14-9(7-4-2-1-3-5-7)12-13-10(14)17-6-8(15)16/h7H,1-6,11H2,(H,15,16)
InChIKey
KNMIWOVWBTUIMK-UHFFFAOYSA-N
Compound name
2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.0994 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.10668 156.7
[M+Na]+ 279.08862 162.8
[M-H]- 255.09212 157.4
[M+NH4]+ 274.13322 170.5
[M+K]+ 295.06256 159.1
[M+H-H2O]+ 239.09666 148.6
[M+HCOO]- 301.09760 168.5
[M+CH3COO]- 315.11325 191.2
[M+Na-2H]- 277.07407 155.0
[M]+ 256.09885 153.7
[M]- 256.09995 153.7
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.