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

31
Patents

256.11716 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.124436 158.1
[M+Na]+ 279.106378 164.8
[M-H]- 255.109884 156.9
[M+NH4]+ 274.150983 171.9
[M+K]+ 295.080318 164.1
[M+H-H2O]+ 239.114420 150.4
[M+HCOO]- 301.115361 176.4
[M+CH3COO]- 315.131011 192.7
[M+Na-2H]- 277.091826 161.4
[M]+ 256.11661142 160.6
[M]- 256.11770858 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