CID 71310879

1082951-62-9

Structural Information

Molecular Formula
C13H17ClN5O2
SMILES
C[N+](=C(N1CCOCC1)N2C3=C(C=C(C=C3)Cl)[N+](=N2)[O-])C
InChI
InChI=1S/C13H17ClN5O2/c1-16(2)13(17-5-7-21-8-6-17)18-11-4-3-10(14)9-12(11)19(20)15-18/h3-4,9H,5-8H2,1-2H3/q+1
InChIKey
PEXWMLPPLNYKTP-UHFFFAOYSA-N
Compound name
[(5-chloro-3-oxidobenzotriazol-3-ium-1-yl)-morpholin-4-ylmethylidene]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

310.1071 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.11438 171.6
[M+Na]+ 333.09632 178.2
[M-H]- 309.09982 174.3
[M+NH4]+ 328.14092 181.6
[M+K]+ 349.07026 165.0
[M+H-H2O]+ 293.10436 168.7
[M+HCOO]- 355.10530 182.2
[M+CH3COO]- 369.12095 190.0
[M+Na-2H]- 331.08177 179.1
[M]+ 310.10655 168.6
[M]- 310.10765 168.6
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

patents stripe