CID 54775396

1-(2-{[(tert-butoxy)carbonyl]amino}ethyl)-1h-1,2,3-triazole-4-carboxylic acid

Structural Information

Molecular Formula
C10H16N4O4
SMILES
CC(C)(C)OC(=O)NCCN1C=C(N=N1)C(=O)O
InChI
InChI=1S/C10H16N4O4/c1-10(2,3)18-9(17)11-4-5-14-6-7(8(15)16)12-13-14/h6H,4-5H2,1-3H3,(H,11,17)(H,15,16)
InChIKey
MFEDTPDEWOIULO-UHFFFAOYSA-N
Compound name
1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

256.11716 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.12444 158.1
[M+Na]+ 279.10638 164.8
[M-H]- 255.10988 156.9
[M+NH4]+ 274.15098 171.9
[M+K]+ 295.08032 164.1
[M+H-H2O]+ 239.11442 150.4
[M+HCOO]- 301.11536 176.4
[M+CH3COO]- 315.13101 192.7
[M+Na-2H]- 277.09183 161.4
[M]+ 256.11661 160.6
[M]- 256.11771 160.6
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

patents stripe