CID 14397303

3-bromo-4-methylbenzene-1,2-diamine

Structural Information

Molecular Formula
C7H9BrN2
SMILES
CC1=C(C(=C(C=C1)N)N)Br
InChI
InChI=1S/C7H9BrN2/c1-4-2-3-5(9)7(10)6(4)8/h2-3H,9-10H2,1H3
InChIKey
CTIPXZGAKLIGTE-UHFFFAOYSA-N
Compound name
3-bromo-4-methylbenzene-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

199.9949 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.00218 134.4
[M+Na]+ 222.98412 146.5
[M-H]- 198.98762 140.4
[M+NH4]+ 218.02872 156.5
[M+K]+ 238.95806 134.5
[M+H-H2O]+ 182.99216 133.7
[M+HCOO]- 244.99310 157.4
[M+CH3COO]- 259.00875 187.4
[M+Na-2H]- 220.96957 140.6
[M]+ 199.99435 149.6
[M]- 199.99545 149.6
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