CID 6441567

N-tigloylglycine

Structural Information

Molecular Formula
C7H11NO3
SMILES
C/C=C(\C)/C(=O)NCC(=O)O
InChI
InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+
InChIKey
WRUSVQOKJIDBLP-HWKANZROSA-N
Compound name
2-[[(E)-2-methylbut-2-enoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

21
References

219
Patents

157.0739 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.08118 134.1
[M+Na]+ 180.06312 139.9
[M-H]- 156.06662 133.1
[M+NH4]+ 175.10772 153.9
[M+K]+ 196.03706 139.5
[M+H-H2O]+ 140.07116 129.3
[M+HCOO]- 202.07210 155.5
[M+CH3COO]- 216.08775 176.9
[M+Na-2H]- 178.04857 136.5
[M]+ 157.07335 133.1
[M]- 157.07445 133.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe