CID 173685

Gabaculin

Structural Information

Molecular Formula
C7H9NO2
SMILES
C1[C@@H](C=CC=C1C(=O)O)N
InChI
InChI=1S/C7H9NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-3,6H,4,8H2,(H,9,10)/t6-/m1/s1
InChIKey
KFNRJXCQEJIBER-ZCFIWIBFSA-N
Compound name
(5S)-5-aminocyclohexa-1,3-diene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

153
References

619
Patents

139.06332 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.070596 126.7
[M+Na]+ 162.052538 133.6
[M-H]- 138.056044 128.7
[M+NH4]+ 157.097143 147.1
[M+K]+ 178.026478 131.9
[M+H-H2O]+ 122.060580 121.5
[M+HCOO]- 184.061521 149.0
[M+CH3COO]- 198.077171 172.3
[M+Na-2H]- 160.037986 131.7
[M]+ 139.06277142 122.7
[M]- 139.06386858 122.7
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