CID 73519

New methylene blue n

Structural Information

Molecular Formula
C18H21N3S
SMILES
CCNC1=CC2=C(C=C1C)N=C3C=C(C(=NCC)C=C3S2)C
InChI
InChI=1S/C18H21N3S/c1-5-19-13-9-17-15(7-11(13)3)21-16-8-12(4)14(20-6-2)10-18(16)22-17/h7-10,19H,5-6H2,1-4H3
InChIKey
YQZSTPYHROZXTL-UHFFFAOYSA-N
Compound name
N-ethyl-7-ethylimino-2,8-dimethylphenothiazin-3-amine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

61
Patents

311.14563 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.15291 170.8
[M+Na]+ 334.13485 181.0
[M-H]- 310.13835 176.6
[M+NH4]+ 329.17945 188.0
[M+K]+ 350.10879 174.6
[M+H-H2O]+ 294.14289 162.7
[M+HCOO]- 356.14383 189.1
[M+CH3COO]- 370.15948 182.6
[M+Na-2H]- 332.12030 176.1
[M]+ 311.14508 175.8
[M]- 311.14618 175.8
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

patents stripe