CID 6888706

478385-10-3

Structural Information

Molecular Formula
C18H17N5O3
SMILES
COC(=O)C1=CC=C(C=C1)/C=N/NC(=O)CCN2C3=CC=CC=C3N=N2
InChI
InChI=1S/C18H17N5O3/c1-26-18(25)14-8-6-13(7-9-14)12-19-21-17(24)10-11-23-16-5-3-2-4-15(16)20-22-23/h2-9,12H,10-11H2,1H3,(H,21,24)/b19-12+
InChIKey
IUOVQVDVNOFKCC-XDHOZWIPSA-N
Compound name
methyl 4-[(E)-[3-(benzotriazol-1-yl)propanoylhydrazinylidene]methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.13315 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.14043 180.6
[M+Na]+ 374.12237 188.0
[M-H]- 350.12587 186.1
[M+NH4]+ 369.16697 191.9
[M+K]+ 390.09631 183.9
[M+H-H2O]+ 334.13041 169.6
[M+HCOO]- 396.13135 204.3
[M+CH3COO]- 410.14700 217.6
[M+Na-2H]- 372.10782 186.2
[M]+ 351.13260 185.3
[M]- 351.13370 185.3
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.