CID 6870503

326002-03-3

Structural Information

Molecular Formula
C16H14BrN5O
SMILES
C1=CC=C2C(=C1)N=NN2CCC(=O)N/N=C/C3=CC(=CC=C3)Br
InChI
InChI=1S/C16H14BrN5O/c17-13-5-3-4-12(10-13)11-18-20-16(23)8-9-22-15-7-2-1-6-14(15)19-21-22/h1-7,10-11H,8-9H2,(H,20,23)/b18-11+
InChIKey
CMMCJLKPAKUPDP-WOJGMQOQSA-N
Compound name
3-(benzotriazol-1-yl)-N-[(E)-(3-bromophenyl)methylideneamino]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.03818 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.04546 173.8
[M+Na]+ 394.02740 185.0
[M-H]- 370.03090 181.6
[M+NH4]+ 389.07200 188.6
[M+K]+ 410.00134 172.2
[M+H-H2O]+ 354.03544 169.8
[M+HCOO]- 416.03638 196.1
[M+CH3COO]- 430.05203 186.5
[M+Na-2H]- 392.01285 182.1
[M]+ 371.03763 194.9
[M]- 371.03873 194.9
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.