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]+ 352.140426 180.6
[M+Na]+ 374.122368 188.0
[M-H]- 350.125874 186.1
[M+NH4]+ 369.166973 191.9
[M+K]+ 390.096308 183.9
[M+H-H2O]+ 334.130410 169.6
[M+HCOO]- 396.131351 204.3
[M+CH3COO]- 410.147001 217.6
[M+Na-2H]- 372.107816 186.2
[M]+ 351.13260142 185.3
[M]- 351.13369858 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.