CID 4102999

1,3-dibromo-5-ethyl-2-isocyanatobenzene

Structural Information

Molecular Formula
C9H7Br2NO
SMILES
CCC1=CC(=C(C(=C1)Br)N=C=O)Br
InChI
InChI=1S/C9H7Br2NO/c1-2-6-3-7(10)9(12-5-13)8(11)4-6/h3-4H,2H2,1H3
InChIKey
ZUGFMSUPRVJBHD-UHFFFAOYSA-N
Compound name
1,3-dibromo-5-ethyl-2-isocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

302.88943 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.89671 138.9
[M+Na]+ 325.87865 150.7
[M-H]- 301.88215 147.0
[M+NH4]+ 320.92325 158.5
[M+K]+ 341.85259 134.9
[M+H-H2O]+ 285.88669 146.1
[M+HCOO]- 347.88763 157.7
[M+CH3COO]- 361.90328 207.9
[M+Na-2H]- 323.86410 146.4
[M]+ 302.88888 174.2
[M]- 302.88998 174.2
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

patents stripe