CID 454213

Chembl42943

Structural Information

Molecular Formula
C14H12N2O3
SMILES
C1=CC=C2C(=C1)C3=CC=CN3[C@H](C(=O)N2)CC(=O)O
InChI
InChI=1S/C14H12N2O3/c17-13(18)8-12-14(19)15-10-5-2-1-4-9(10)11-6-3-7-16(11)12/h1-7,12H,8H2,(H,15,19)(H,17,18)/t12-/m0/s1
InChIKey
FMDXYWBWPODXQV-LBPRGKRZSA-N
Compound name
2-[(5S)-6-oxo-5,7-dihydropyrrolo[1,2-d][1,4]benzodiazepin-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.08478 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.09206 155.2
[M+Na]+ 279.07400 163.0
[M-H]- 255.07750 157.4
[M+NH4]+ 274.11860 171.2
[M+K]+ 295.04794 161.9
[M+H-H2O]+ 239.08204 148.9
[M+HCOO]- 301.08298 171.2
[M+CH3COO]- 315.09863 166.0
[M+Na-2H]- 277.05945 158.9
[M]+ 256.08423 151.7
[M]- 256.08533 151.7
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

No patent data available for this compound.