CID 11739883

210288-67-8

Structural Information

Molecular Formula
C12H13IN2O3
SMILES
CN1CC2=C(C=CC(=C2)I)N[C@H](C1=O)CC(=O)O
InChI
InChI=1S/C12H13IN2O3/c1-15-6-7-4-8(13)2-3-9(7)14-10(12(15)18)5-11(16)17/h2-4,10,14H,5-6H2,1H3,(H,16,17)/t10-/m0/s1
InChIKey
USQCSFAOCPKJQV-JTQLQIEISA-N
Compound name
2-[(2S)-7-iodo-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

6
Patents

359.9971 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.004376 157.0
[M+Na]+ 382.986318 157.0
[M-H]- 358.989824 151.3
[M+NH4]+ 378.030923 166.1
[M+K]+ 398.960258 163.3
[M+H-H2O]+ 342.994360 146.9
[M+HCOO]- 404.995301 167.0
[M+CH3COO]- 419.010951 200.6
[M+Na-2H]- 380.971766 148.7
[M]+ 359.99655142 150.1
[M]- 359.99764858 150.1
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