CID 92934

Firefly luciferin

Structural Information

Molecular Formula
C11H8N2O3S2
SMILES
C1[C@@H](N=C(S1)C2=NC3=C(S2)C=C(C=C3)O)C(=O)O
InChI
InChI=1S/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,14H,4H2,(H,15,16)/t7-/m1/s1
InChIKey
BJGNCJDXODQBOB-SSDOTTSWSA-N
Compound name
(4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

112
References

3130
Patents

279.99762 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.00490 157.3
[M+Na]+ 302.98684 169.2
[M-H]- 278.99034 161.6
[M+NH4]+ 298.03144 175.4
[M+K]+ 318.96078 164.2
[M+H-H2O]+ 262.99488 153.1
[M+HCOO]- 324.99582 168.5
[M+CH3COO]- 339.01147 169.6
[M+Na-2H]- 300.97229 156.6
[M]+ 279.99707 161.7
[M]- 279.99817 161.7
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