CID 5521017

326002-05-5

Structural Information

Molecular Formula
C17H16BrN5O
SMILES
C/C(=N/NC(=O)CCN1C2=CC=CC=C2N=N1)/C3=CC=C(C=C3)Br
InChI
InChI=1S/C17H16BrN5O/c1-12(13-6-8-14(18)9-7-13)19-21-17(24)10-11-23-16-5-3-2-4-15(16)20-22-23/h2-9H,10-11H2,1H3,(H,21,24)/b19-12-
InChIKey
RMWKARCLGHQCAH-UNOMPAQXSA-N
Compound name
3-(benzotriazol-1-yl)-N-[(Z)-1-(4-bromophenyl)ethylideneamino]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.05383 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.06111 179.0
[M+Na]+ 408.04305 189.4
[M-H]- 384.04655 186.7
[M+NH4]+ 403.08765 193.1
[M+K]+ 424.01699 176.9
[M+H-H2O]+ 368.05109 174.9
[M+HCOO]- 430.05203 200.0
[M+CH3COO]- 444.06768 191.1
[M+Na-2H]- 406.02850 185.7
[M]+ 385.05328 199.8
[M]- 385.05438 199.8
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.