CID 15885816

Schembl6506330

Structural Information

Molecular Formula
C17H15IN2O2
SMILES
CC1=C2C(=CC=C1)N=C(OC2=O)N[C@H](C)C3=CC=C(C=C3)I
InChI
InChI=1S/C17H15IN2O2/c1-10-4-3-5-14-15(10)16(21)22-17(20-14)19-11(2)12-6-8-13(18)9-7-12/h3-9,11H,1-2H3,(H,19,20)/t11-/m1/s1
InChIKey
BPONNRXPADZDRM-LLVKDONJSA-N
Compound name
2-[[(1R)-1-(4-iodophenyl)ethyl]amino]-5-methyl-3,1-benzoxazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

406.01782 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.02510 177.6
[M+Na]+ 429.00704 179.4
[M-H]- 405.01054 177.4
[M+NH4]+ 424.05164 186.1
[M+K]+ 444.98098 181.7
[M+H-H2O]+ 389.01508 164.7
[M+HCOO]- 451.01602 193.4
[M+CH3COO]- 465.03167 184.7
[M+Na-2H]- 426.99249 171.8
[M]+ 406.01727 176.9
[M]- 406.01837 176.9
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