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 170.3
[M+Na]+ 351.05224 180.4
[M-H]- 327.05574 172.8
[M+NH4]+ 346.09684 186.8
[M+K]+ 367.02618 176.0
[M+H-H2O]+ 311.06028 164.4
[M+HCOO]- 373.06122 183.8
[M+CH3COO]- 387.07687 181.1
[M+Na-2H]- 349.03769 173.1
[M]+ 328.06247 175.3
[M]- 328.06357 175.3
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