CID 3073491

Brn 5829884

Structural Information

Molecular Formula
C18H18ClN3O2S
SMILES
CCN(CC)C1=CC=C(C=C1)NC2=C(SC3=C2C=C(C=C3)Cl)[N+](=O)[O-]
InChI
InChI=1S/C18H18ClN3O2S/c1-3-21(4-2)14-8-6-13(7-9-14)20-17-15-11-12(19)5-10-16(15)25-18(17)22(23)24/h5-11,20H,3-4H2,1-2H3
InChIKey
KVVFJDIBNWAMTP-UHFFFAOYSA-N
Compound name
1-N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-4-N,4-N-diethylbenzene-1,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.0808 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.08808 186.5
[M+Na]+ 398.07002 193.7
[M-H]- 374.07352 195.6
[M+NH4]+ 393.11462 202.0
[M+K]+ 414.04396 183.9
[M+H-H2O]+ 358.07806 183.8
[M+HCOO]- 420.07900 204.8
[M+CH3COO]- 434.09465 217.4
[M+Na-2H]- 396.05547 189.9
[M]+ 375.08025 192.1
[M]- 375.08135 192.1
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.