CID 3861386

763132-57-6

Structural Information

Molecular Formula
C12H13IN2O3
SMILES
CC1=CC(=NO1)NCC2=C(C(=CC(=C2)I)OC)O
InChI
InChI=1S/C12H13IN2O3/c1-7-3-11(15-18-7)14-6-8-4-9(13)5-10(17-2)12(8)16/h3-5,16H,6H2,1-2H3,(H,14,15)
InChIKey
MYBVTNREIQZUQU-UHFFFAOYSA-N
Compound name
4-iodo-2-methoxy-6-[[(5-methyl-1,2-oxazol-3-yl)amino]methyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.9971 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.00438 168.6
[M+Na]+ 382.98632 170.6
[M-H]- 358.98982 167.1
[M+NH4]+ 378.03092 179.5
[M+K]+ 398.96026 174.3
[M+H-H2O]+ 342.99436 157.6
[M+HCOO]- 404.99530 186.7
[M+CH3COO]- 419.01095 202.4
[M+Na-2H]- 380.97177 160.3
[M]+ 359.99655 169.2
[M]- 359.99765 169.2
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.