CID 165890794

2580231-29-2

Structural Information

Molecular Formula
C20H18N4O4
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NCC4=NC(=NN4)CC(=O)O
InChI
InChI=1S/C20H18N4O4/c25-19(26)9-17-22-18(24-23-17)10-21-20(27)28-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16H,9-11H2,(H,21,27)(H,25,26)(H,22,23,24)
InChIKey
CPTQPAZODDGOTP-UHFFFAOYSA-N
Compound name
2-[5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1H-1,2,4-triazol-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.1328 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.14008 185.8
[M+Na]+ 401.12202 192.1
[M-H]- 377.12552 188.7
[M+NH4]+ 396.16662 197.1
[M+K]+ 417.09596 187.0
[M+H-H2O]+ 361.13006 176.9
[M+HCOO]- 423.13100 202.4
[M+CH3COO]- 437.14665 194.4
[M+Na-2H]- 399.10747 187.1
[M]+ 378.13225 187.5
[M]- 378.13335 187.5
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

No patent data available for this compound.