CID 11117974

[(2s)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1h-1,4-benzodiazepin-2-yl]acetic acid

Structural Information

Molecular Formula
C12H14N2O3
SMILES
CN1CC2=CC=CC=C2N[C@H](C1=O)CC(=O)O
InChI
InChI=1S/C12H14N2O3/c1-14-7-8-4-2-3-5-9(8)13-10(12(14)17)6-11(15)16/h2-5,10,13H,6-7H2,1H3,(H,15,16)/t10-/m0/s1
InChIKey
CLWDLBDPVUWYEW-JTQLQIEISA-N
Compound name
2-[(2S)-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

234.10045 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.107726 148.3
[M+Na]+ 257.089668 154.5
[M-H]- 233.093174 148.9
[M+NH4]+ 252.134273 162.4
[M+K]+ 273.063608 155.5
[M+H-H2O]+ 217.097710 141.5
[M+HCOO]- 279.098651 163.0
[M+CH3COO]- 293.114301 189.1
[M+Na-2H]- 255.075116 151.9
[M]+ 234.09990142 143.2
[M]- 234.10099858 143.2
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