CID 131751464

Cabbage identification factor 2

Structural Information

Molecular Formula
C15H12N4O3S
SMILES
C1C(N2C3=NC4=CC=CC=C4C3=CN=C2S1)C(=O)NCC(=O)O
InChI
InChI=1S/C15H12N4O3S/c20-12(21)6-16-14(22)11-7-23-15-17-5-9-8-3-1-2-4-10(8)18-13(9)19(11)15/h1-5,11H,6-7H2,(H,16,22)(H,20,21)
InChIKey
ZPXJZOIRMZYIAP-UHFFFAOYSA-N
Compound name
2-(5-thia-2,7,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),6,8,10,12,14-hexaene-3-carbonylamino)acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

328.06302 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.07030 171.0
[M+Na]+ 351.05224 181.6
[M+NH4]+ 346.09684 177.9
[M+K]+ 367.02618 178.4
[M-H]- 327.05574 171.2
[M+Na-2H]- 349.03769 173.3
[M]+ 328.06247 172.7
[M]- 328.06357 172.7
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