CID 2036

2,4-cyclohexadiene-1-acetonitrile, 3,5-dibromo-1,6-dihydroxy-4-methoxy-, (1s-trans)-

Structural Information

Molecular Formula
C9H9Br2NO3
SMILES
COC1=C(C(C(C=C1Br)(CC#N)O)O)Br
InChI
InChI=1S/C9H9Br2NO3/c1-15-7-5(10)4-9(14,2-3-12)8(13)6(7)11/h4,8,13-14H,2H2,1H3
InChIKey
BGYNLOSBKBOJJD-UHFFFAOYSA-N
Compound name
2-(3,5-dibromo-1,6-dihydroxy-4-methoxycyclohexa-2,4-dien-1-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

25
References

889
Patents

336.89493 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.90221 135.8
[M+Na]+ 359.88415 148.8
[M-H]- 335.88765 138.5
[M+NH4]+ 354.92875 152.6
[M+K]+ 375.85809 132.6
[M+H-H2O]+ 319.89219 138.1
[M+HCOO]- 381.89313 150.7
[M+CH3COO]- 395.90878 213.7
[M+Na-2H]- 357.86960 142.0
[M]+ 336.89438 163.0
[M]- 336.89548 163.0
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