CID 177670722

3-[4-(bromomethyl)phenyl]-6-methyl-1,2,4,5-tetrazine

Structural Information

Molecular Formula
C10H9BrN4
SMILES
CC1=NN=C(N=N1)C2=CC=C(C=C2)CBr
InChI
InChI=1S/C10H9BrN4/c1-7-12-14-10(15-13-7)9-4-2-8(6-11)3-5-9/h2-5H,6H2,1H3
InChIKey
HLQBBHCFIPGODG-UHFFFAOYSA-N
Compound name
3-[4-(bromomethyl)phenyl]-6-methyl-1,2,4,5-tetrazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.00107 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.00835 146.0
[M+Na]+ 286.99029 159.1
[M-H]- 262.99379 150.5
[M+NH4]+ 282.03489 161.4
[M+K]+ 302.96423 147.0
[M+H-H2O]+ 246.99833 143.6
[M+HCOO]- 308.99927 164.2
[M+CH3COO]- 323.01492 160.1
[M+Na-2H]- 284.97574 156.2
[M]+ 264.00052 165.2
[M]- 264.00162 165.2
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.